Application – Page 87

2-fluorofluorene

Published by BDMAEE on 2024-04-08 | Permalink

Structural formula

Business number	04AY
Molecular formula	C13H9F
Molecular weight	184.21
label	2-Fluorofluorene, 2-Fluorofluorene, 2-Fluoro-9H-fluorene, Fluorenes

Numbering system

CAS number:343-43-1

MDL number:None

EINECS number:None

RTECS number:None

BRN number:None

PubChem ID:None

Physical property data

一 , physical property data

Traits ：Not available

Density (g/mL,25/4℃): Not available

Relative Vapor density (g/mL, air=1)：Not available

Melting point (ºC): 98

Boiling point (ºC, normal pressure): Not available

Boiling point (ºC, 5.2kPa): Not available

Refraction Rate: Not available

Flash Point (ºC): Not available

Optical rotation (º): Not available

Spontaneous combustion Point or ignition temperature (ºC): Not available

Steam Pressure (kPa, 25ºC): Not available

saturated Vapor pressure (kPa, 60ºC): Not available

Burn Heat (KJ/mol):Not available

Critical Temperature (ºC): Not available

Critical Pressure (KPa): Not available

oil and water Log value of the (octanol/water) partition coefficient:Not available

Explosion Upper limit (%, V/V): Not available

Explosion Lower limit (%, V/V): Not available

Dissolve Properties: Not available

Toxicological data

Two , poisonAcademic data:

Acute Toxicity:Not available .

Ecological data

Three , Ecological data:

1 ,Other harmful effects: This substance may be harmful to the environment, and special treatment should be given to water bodies. Notice.

Molecular structure data

1. Molar refractive index: 53.78

2. Molar volume (m³/mol）：152.5

3. isotonic specific volume (90.2K):393.8

4. Surface Tension (dyne/cm):44.4

5. Polarizability（10^-24cm³ ): 21.32

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): None

2. Number of hydrogen bond donors: 0

3. Number of hydrogen bond acceptors: 1

4. Number of rotatable chemical bonds: 0

5. Number of tautomers: none

6. Topological molecule polar surface area 0

7. Number of heavy atoms: 14

8. Surface charge: 0

9. Complexity: 213

10. Number of isotope atoms: 0

11. Determine the number of atomic stereocenters: 0

12. Uncertain number of atomic stereocenters: 0

13. Determine the number of chemical bond stereocenters: 0

14. Number of uncertain chemical bond stereocenters: 0

15. Number of covalent bond units: 1

Properties and stability

None yet

Storage method

None yet

Synthesis method

None yet

Purpose

None yet

Resource:allhdi.com

(+)-proto-Queritol

Published by BDMAEE on 2024-04-08 | Permalink

Structural formula

Business number	053V
Molecular formula	C6H12O5
Molecular weight	164.16
label	1L-1,3,4/2,5-Cyclohexanepentol

Numbering system

CAS number:488-73-3

MDL number:None

EINECS number:None

RTECS number:None

BRN number:None

PubChem ID:None

Physical property data

1. Character: Undetermined

2. Density (g/ m³,25/4℃): Undetermined

3. Relative vapor density (g/cm³,Air=1): Undetermined

4. Melting point (ºC):237

5. Boiling point (ºC,Normal pressure): Undetermined

6. Boiling point (ºC,5.2kPa): Undetermined

7. Refractive Index: Undetermined

8. Flash Point (ºF): Undetermined

9. Specific optical rotation (º): Undetermined

10. Autoignition point or ignition temperature (ºC): Undetermined

11. Vapor pressure (kPa,25ºC): Undetermined

12. Saturated vapor pressure (kPa,60ºC): Undetermined

13. Heat of combustion (KJ/mol): Undetermined

14. Critical temperature (ºC): Undetermined

15. Critical pressure (KPa): Undetermined

16. Oil and water (octanol/Log value of partition coefficient for water: undetermined

17. Explosion limit (%,V/V): Undetermined

18. Lower explosion limit (%,V/V): Undetermined

19. Solubility: Undetermined

Toxicological data

None yet

Ecological data

This substance may be harmful to the environment, and special attention should be paid to water bodies.

Molecular structure data

1、 Molar refractive index:35.62

2、 Molar Volume（m³/mol)：91.3

3、 Isotonic specific volume (90.2K):273.8

4、 Surface tension（dyne/cm)：80.6

5、 Polarizability(10^-24cm³）：14.12

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): -2.7

2. Number of hydrogen bond donors: 5

3. Number of hydrogen bond acceptors: 5

4. Number of rotatable chemical bonds: 0

5. Number of tautomers: none

6. Topological molecule polar surface area 101

7. Number of heavy atoms: 11

8. Surface charge: 0

9. Complexity: 125

10. Number of isotope atoms: 0

11. Determine the number of atomic stereocenters: 4

12. Uncertain number of atomic stereocenters: 0

13. Determine the number of chemical bond stereocenters: 0

14. Number of uncertain chemical bond stereocenters: 0

15. Number of covalent bond units: 1

Properties and stability

Use and store according to specifications, no decomposition will occur, and avoid contact with oxides

Storage method

Save sealed and placed in a ventilated, dry environment

Synthesis method

None yet

Purpose

None yet

Resource:allhdi.com

Diisoamyl ether

Published by BDMAEE on 2024-04-08 | Permalink

Structural formula

Business number	05M9
Molecular formula	C10H22O
Molecular weight	158.29
label	1,1′-Oxobis(3-methylbutane), Isoamyl ether, Diisopentyl Ether, Isoamyl Ether, Isopentyl Ether, Ether solvents, Extracting agent, Odor gas absorbent, rubber regeneration solvent, alkaloid solvent

Numbering system

CAS number:544-01-4

MDL number:MFCD00008947

EINECS number:208-857-4

RTECS number:EK5433750

BRN number:1698014

PubChem number:24890223

Physical property data

1. Properties: colorless liquid with slight fruity aroma. ^[1]

2. Melting point (℃): -69.3^[2]

3. Boiling point (℃): 172.5^[3]

4. Relative density (water = 1): 0.778^[4]

5. Relative vapor Density (air=1): 5.46^[5]

6. Saturated vapor pressure (kPa): 0.19 (25℃)^[6]

7. Octanol/water partition coefficient: 4.25^[7]

8. Flash point (℃): 45.56^[8]

9. Solubility: Insoluble in water, miscible in most organic solvents such as ethanol, ether, chloroform, acetone and so on. ^[9]

10. Refractive index (n20ºC): 1.4085

11. Viscosity (mPa·s, 11ºC): 1.401

12. Heat of evaporation (KJ/mol): 35.17

13. Specific heat capacity (KJ/(kg·K)): 2.40

14. Vapor pressure (kPa, 18.6ºC ): 0.13

15. Vapor pressure (kPa, 57.0ºC): 1.33

16. Vapor pressure (kPa, 109.6ºC): 13.33

17. Vapor pressure (kPa, 129.0ºC): 26.67

18. Vapor pressure (kPa, 150.3ºC): 53.33

Toxicological data

1. Acute toxicity^[10] LD50: >10g/kg (oral in mice)

2. Irritation No information available

Ecological data

1. Ecotoxicity^[11] LC50: 4.7mg/L (48h) (medaka)

2. Biodegradability No information available

3. Non-biodegradability^[12] In the air, when the hydroxyl radical concentration is 5.00×10⁵/cm³, the degradation half-life is 14h (theoretical).

4. Bioconcentration^[13] BCF: 117~313 (carp, contact concentration 60ppb, contact Time 8 weeks); 84~260 (carp, exposure concentration 6ppb, exposure time 8 weeks)

Molecular structure data

1. Molar refractive index: 50.04

2. Molar volume (cm³/mol): 200.7

3. Isotonic specific volume (90.2K): 444.4

4. Surface tension (dyne/cm): 24.0

5. Polarizability (10 ^-24cm³): 19.83

6. Dielectric constant (20ºC): 2.82

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): 3.5

2. Number of hydrogen bond donors: 0

3. Number of hydrogen bond acceptors: 1

4. Number of rotatable chemical bonds: 6

5. Number of tautomers: none

6. Topological molecule polar surface area 9.2

7. Number of heavy atoms: 11

8. Surface charge: 0

9. Complexity: 66.9

10. Number of isotope atoms: 0

11. Determine the number of atomic stereocenters: 0

12. Uncertain number of atomic stereocenters: 0

13. Determine the number of chemical bond stereocenters: 0

14. Number of uncertain chemical bond stereocenters: 0

15. Number of covalent bond units: 1

Properties and stability

1. It has the general chemical properties of aliphatic ethers. It is stable to acids and alkalis, but can undergo auto-oxidation when in contact with air to generate peroxide.

2. Stability^[14] Stable

3. Incompatible substances^[15] Strong oxidants, strong acids, halogens, sulfur, sulfides

4. Conditions to avoid contact ^[16] Air , light

5. Aggregation hazard^[17] No aggregation

Storage method

Storage Precautions^[18] Store in a cool, ventilated warehouse. The storage temperature should not exceed 37°C. Keep away from fire and heat sources. Keep container tightly sealed. should be kept away from oxidizer, do not store together. Use explosion-proof lighting and ventilation facilities. It is prohibited to use mechanical equipment and tools that are prone to sparks. The storage area should be equipped with emergency release equipment and suitable containment materials.

Synthesis method

1. Preparation method:

Refer to the above preparation method of n-amyl ether (reference book page 242), use 58.7g of 3-methyl-1-butanol (2) (72mL, 0.67mol), 4.5mL of concentrated sulfuric acid, a few grains of zeolite, and the temperature rises to 148~150°C, and collect the fractions at 135~150°C (16g), 150~168°C (12g) and 168~174°C (12g). After treatment with metallic sodium and re-distillation, 28g of diisoamyl ether (1) was obtained with a yield of 53%. ^[20]

Purpose

1. Perfume raw materials, Grignard reaction solvents, solvents used to prepare metal catalysts for organic synthesis by extraction methods, odor gas absorbers, rubber regeneration solvents, and alkaloid solvents. Used as an extraction agent for oils and alkaloids and a solvent for Grignard reaction.

2. Used as solvent and in paint and recycled rubber industries. ^[19]

Resource:allhdi.com

3,5-Bis(trichloromethyl)benzoic acid

Published by BDMAEE on 2024-04-08 | Permalink

Structural formula

Business number	07FP
Molecular formula	C9H4F6O2
Molecular weight	258.12
label	3,5-Bistrifluoromethylbenzoic acid, 3,5-bis(trifluoromethyl)benzoic acid, 3,5-Di(Trifluoromethyl)Benzoic Acid, Bis(3,5-Trifluoromethyl)Benzoic Acid, (CF3)2C6H3CO2H, aromatic compounds

Numbering system

CAS number:725-89-3

MDL number:MFCD00000388

EINECS number:211-970-1

RTECS number:DG4448020

BRN number:2058600

PubChem number:24853936

Physical property data

1. Characteristics: white fibrous solid

2. Density (g/mL,25/4℃):1.42

3. Relative vapor density ( g/mL,AIR =1): Undetermined

4. Melting point (ºC):140 -144

5. Boiling point (ºC,Normal pressure): Undetermined

6. Boiling point (ºC,5.2kPa): Undetermined

7. Refractive index: undetermined

8. Flashpoint (ºC): Undetermined

9. Specific optical rotation (º): Undetermined

10. Autoignition point or ignition temperature (ºC): Undetermined

11. Vapor pressure (kPa,25ºC): Undetermined

12. Saturated vapor pressure (kPa,60ºC): Undetermined

13. Heat of combustion (KJ/mol): Undetermined

14. Critical temperature (ºC): Undetermined

15. Critical pressure (KPa): Undetermined

16. Oil and water (octanol/Log value of partition coefficient (water): undetermined

17. Explosion limit (%,V/V): Undetermined

18. Lower explosion limit (%,V/V): Undetermined

19. Solubility: Undetermined

Toxicological data

Acute toxicity: miceceliacLD50：100mg/ kg

Ecological data

Slightly hazardous to water. Do not allow undiluted or large quantities of product to come into contact with groundwater, waterways or sewage systems. Do not discharge material into the surrounding environment without government permission

Molecular structure data

1. Molar refractive index: 43.14

2. Molar volume（ m³/mol )：168.9

3. isotonic ratio（90.2K）：383.8

4. Surface Tension(dyne/cm)：26.6

5. Dielectric constant:

6. Dipole moment（10 ^-24cm³）：

7. Polarizability: 17.10

Compute chemical data

1. Hydrophobic parameters Calculate reference value (XlogP）：3.8

2. Hydrogen Bonding Number of donors: 1

3. Hydrogen Bonding Number of receptors: 8

4. Rotatable Number of chemical bonds: 1

5. Topological molecular polarity Surface area (TPSA): 37.3

6. Heavy atoms Quantity: 17

7. Surface charge ：0

8. Complexity ：273

9. Isotope atomic number:0

10. Determine the number of atomic stereocenters:0

11. Uncertain number of stereocenters:0

12. Determine the number of stereocenters of chemical bonds:0

13. Uncertain number of chemical bond stereocenters:0

14. Number of covalent bond units: 1

Properties and stability

Stable under normal temperature and pressure, avoid contact with oxides

Storage method

Keep container tightly sealed Take it out of the container and store it in a cool, dry place

Synthesis method

None yet

Purpose

None yet

Resource:allhdi.com

Myristic ether

Published by BDMAEE on 2024-04-08 | Permalink

Structural formula

Business number	069W
Molecular formula	C11H12O3
Molecular weight	192.21
label	5-methoxysassafras olein, nutmeg essence, 5-allyl-2,3-(methylenedioxy)anisole, Synergene, 4-Methoxy-6-(2-propenyl)-2,3-benzodioxole, 5-Allyl-1-methoxy-2,3-(methylenedioxy)benzene, pesticides

Numbering system

CAS number:607-91-0

MDL number:MFCD00133549

EINECS number:210-146-9

RTECS number:CY2625000

BRN number:166218

PubChem number:24846264

Physical property data

1. Melting point (ºC): -30

2. Boiling point (ºC): 149~149.6 (2kpa)

3. Relative density (20℃, 4℃) : 1.135

4. Relative density (25℃, 4℃): 0.9943

5. Refractive index at room temperature (n²⁰): 1.5412

6. Refractive index at room temperature (n²⁵): 1.5395

Toxicological data

None yet

Ecological data

3. Ecological data:

1. Other harmful effects: This substance may be harmful to the environment, and special attention should be paid to water bodies.

Molecular structure data

5. Molecular property data:

1. Molar refractive index: 53.00

2. Molar volume (cm³/mol): 169.0

3. Isotonic specific volume (90.2K): 424.6

4. Surface tension (dyne/cm): 69.8

5. Polarizability (10^-24cm³): 21.01

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): None

2. Number of hydrogen bond donors: 0

3. Number of hydrogen bond acceptors: 3

4. Number of rotatable chemical bonds: 3

5. Number of tautomers: none

6. Topological molecule polar surface area 27.7

7. Number of heavy atoms: 14

8. Surface charge: 0

9. Complexity: 205

10. Number of isotope atoms: 0

11. Determine the number of atomic stereocenters: 0

12. Uncertain number of atomic stereocenters: 0

13. Determine the number of chemical bond stereocenters: 0

14. Number of uncertain chemical bond stereocenters: 0

15. Number of covalent bond units: 1

Properties and stability

Properties and stability:

1. The product may not decompose under normal temperature and pressure.

2. Exist in smoke.

3. It has an exciting effect on the human brain.

Storage method

Storage:

Seal the container and store it in a sealed main container in a cool, dry place.

Synthesis method

None yet

Purpose

None yet

Resource:allhdi.com

scyllo-inositol

Published by BDMAEE on 2024-04-08 | Permalink

Structural formula

Business number	053U
Molecular formula	C6H12O6
Molecular weight	180.16
label	1,3,5/2,4,6-Hexahydroxycyclohexane, DTLET

Numbering system

CAS number:488-59-5

MDL number:MFCD00065455

EINECS number:None

RTECS number:None

BRN number:None

PubChem number:24896132

Physical property data

1. Character: Undetermined

2. Density (g/ m³,25/4℃): Undetermined

3. Relative vapor density (g/cm³,air=1): Undetermined

4. Melting point (ºC):350

5. Boiling point (ºC,Normal pressure): Undetermined

6. Boiling point (ºC,5.2kPa): Undetermined

7. Refractive Index: Undetermined

8. Flash Point (ºF): Undetermined

9. Specific optical rotation (º): Undetermined

10. Autoignition point or ignition temperature (ºC): Undetermined

11. Vapor pressure (kPa,25ºC): Undetermined

12. Saturated vapor pressure (kPa,60ºC): Undetermined

13. Heat of combustion (KJ/mol): Undetermined

14. Critical temperature (ºC): Undetermined

15. Critical pressure (KPa): Undetermined

16. Oil and water (octanol/Water) logarithm of the partition coefficient: not OK

17. Explosion limit (%,V/V): Undetermined

18. Lower explosion limit (%,V/V): Undetermined

19. Solubility: Undetermined

Toxicological data

None yet

Ecological data

This substance may be harmful to the environment, and special attention should be paid to water bodies.

Molecular structure data

1、 Molar refractive index:37.21

2、 Molar Volume（m³/mol)：88.3

3、 Isotonic specific volume (90.2K):422.7

4、 Surface tension（dyne/cm）：280.5

5、 Polarizability(10^-24cm³）：14.75

Compute chemical data

1. Hydrophobic parameters Calculate the reference value (XlogP): -3.7

2. Hydrogen Bonding Number of donors: 6

3. Hydrogen Bonding Number of receptors: 6

4. Number of rotatable chemical bonds:0

5. Interchange Number of isomers:

6. Topological molecules Polar surface area (TPSA): 121

7. Heavy Atom Quantity: 12

8. Surface charge ：0

9. Complexity ：104

10. Number of isotope atoms:0

11. Determine the number of atomic stereocenters:0

12. Uncertain number of atomic stereocenters:0

13. Determine the number of stereocenters of chemical bonds:0

14. Uncertain number of chemical bond stereocenters:0

15. Number of covalent bond units: 1

Properties and stability

Use and store according to specifications, no decomposition will occur, and avoid contact with oxides

Storage method

Save sealed and placed in a ventilated, dry environment

Synthesis method

None yet

Purpose

None yet

Resource:allhdi.com

2-methylacetophenone

Published by BDMAEE on 2024-04-08 | Permalink

Structural formula

Business number	05VC
Molecular formula	C9H10O
Molecular weight	134.18
label	o-methylacetophenone, 2-methylacetophenone, 2′-Methylacetophenone, 2-Acetyltoluene, Methyl o-tolyl ketone, Polymerization photoinitiator, photosensitizer, aromatic compounds

Numbering system

CAS number:577-16-2

MDL number:MFCD00008734

EINECS number:209-408-5

RTECS number:None

BRN number:907005

PubChem number:24884047

Physical property data

1. Properties: colorless liquid.

2. Boiling point (ºC, 101.3kPa): 214

3. Boiling point (ºC, 1.3kPa): 89~92

4. Relative density ( g/mL, 20/4ºC): 1.026

5. Refractive index (n20ºC): 1.5276

6. Flash point (ºC): 84

7 . Solubility: Soluble in ethanol, ether and benzene, slightly soluble or insoluble in water.

Toxicological data

poisonous

Ecological data

This substance may be harmful to the environment, and special attention should be paid to water bodies.

Molecular structure data

1. Molar refractive index: 41.10

2. Molar volume (cm³/mol): 137.2

3. Isotonic specific volume (90.2K ): 330.1

4. Surface tension (dyne/cm): 33.4

5. Polarizability (10^-24cm³): 16.29

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): 2

2. Number of hydrogen bond donors: 0

3. Number of hydrogen bond acceptors: 1

4. Number of rotatable chemical bonds: 1

5. Number of tautomers: 2

6. Topological molecule polar surface area 17.1

7. Number of heavy atoms: 10

8. Surface charge: 0

9. Complexity: 129

10. Number of isotope atoms: 0

11. Determine the number of atomic stereocenters: 0

12. Uncertain number of atomic stereocenters: 0

13. Determine the number of chemical bond stereocenters: 0

14. Number of uncertain chemical bond stereocenters: 0

15. Number of covalent bond units: 1

Properties and stability

1. Materials to avoid: Oxides. Products to be decomposed: carbon monoxide and carbon dioxide.

2. Reactions such as oxidation, reduction, addition, substitution, and condensation can occur. Avoid inhaling the vapor of this product and avoid contact with eyes and skin.

3. Exists in flue-cured tobacco leaves, burley tobacco leaves, spices.��Tobacco leaves and mainstream smoke.

Storage method

Seal the secret container and store it in a sealed main container in a cool, dry place.

Synthesis method

None yet

Purpose

Solvent, polymerization photoinitiator, photosensitizer.

Resource:allhdi.com

Harmin hydrochloride

Published by BDMAEE on 2024-04-08 | Permalink

Structural formula

Business number	04AX
Molecular formula	C13H13ClN2O
Molecular weight	248.71
label	Hall’s base hydrochloride (hydrated), Camelidine hydrochloride, Hydrated Hal’s base hydrochloride, 7-Methoxy-1-methyl-9H-pyrido(3,4-B)indole hydrochloride, Harmin hydrochloride, basil alkaloids, 7-methoxy-1-methyl-9h-pyrido(monohydrochloride, harminemonohydrochlo, alkaloids, Indole alkaloids

Numbering system

CAS number:343-27-1

MDL number:MFCD00012641

EINECS number:206-443-8

RTECS number:MG9450000

BRN number:None

PubChem number:24895406

Physical property data

一 , physical property data

Traits ：Not available

Density (g/mL,25/4℃): Not available

Relative Vapor density (g/mL, air=1)：Not available

Melting point (ºC):265-270
Boiling point (ºC, normal pressure):Not available

Boiling point (ºC, 5.2kPa): Not available

Refraction Rate: Not available

Flash Point (ºC): Not available

Optical rotation (º): Not available

Spontaneous combustion Point or ignition temperature (ºC): Not available

Steam Pressure (kPa, 25ºC): Not available

saturated Vapor pressure (kPa, 60ºC): Not available

Burn Heat (KJ/mol):Not available

Critical Temperature (ºC): Not available

Critical Pressure (KPa): Not available

oil and water Log value of the (octanol/water) partition coefficient:Not available

Explosion Upper limit (%, V/V): Not available

Explosion Lower limit (%, V/V): Not available

Solubility:Not available

Toxicological data

Two , Toxicological data:

Acute Toxicity:Not available .

Ecological data

Three , Ecological data:

1 ,Other harmful effects: This substance may be harmful to the environment, and special treatment should be given to water bodies. Notice.

Molecular structure data

None yet

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): None

2. Number of hydrogen bond donors: 2

3. Number of hydrogen bond acceptors: 2

4. Number of rotatable chemical bonds: 1

5. Number of tautomers: 2

6. Topological molecule polar surface area 37.9

7. Number of heavy atoms: 17

8. Surface charge: 0

9. Complexity: 258

10. Number of isotope atoms: 0

11. Determine the number of atomic stereocenters: 0

12. Uncertain number of atomic stereocenters: 0

13. Determine the number of chemical bond stereocenters: 0

14. Number of uncertain chemical bond stereocenters: 0

15. Number of covalent bond units: 2

Properties and stability

None yet

Storage method

None yet

Synthesis method

None yet

Purpose

None yet

Resource:allhdi.com

diisoamylamine

Published by BDMAEE on 2024-04-08 | Permalink

Structural formula

Business number	05M8
Molecular formula	C10H23N
Molecular weight	157.30
label	N,N-bis(3-methylbutyl)amine, diisoamylamine, Bis(3-methylbutyl)amine, diisoamylamine, 3-methyl-n-(3-methylbutyl)-1-butanamin, Bis(3-methylbutyl)amine

Numbering system

CAS number:544-00-3

MDL number:MFCD00015053

EINECS number:208-856-9

RTECS number:None

BRN number:1719663

PubChem ID:None

Physical property data

1. Character: colorless liquid

2. Density (g/ cm³,25/4℃):0.77

3. Relative vapor density (g/cm³,Air=1): Undetermined

4. Melting point (ºC):-44

5. Boiling point (ºC,Normal pressure):188

6. Boiling point (ºC,8kPa): Undetermined

7. Refractive index: Undetermined

8. Flash point (ºC):58

9. Specific optical rotation (º): Undetermined

10. Autoignition point or ignition temperature (ºC): Undetermined

11. Vapor pressure (kPa,25ºC): Undetermined

12. Saturated vapor pressure (kPa,55.1ºC): Undetermined

13. Heat of combustion (KJ/mol): Undetermined

14. Critical temperature (ºC): Undetermined

15. Critical pressure (KPa): Undetermined

16. Oil and water (octanol/Log value of water) partition coefficient: not OK

17. Explosion limit (%,V/V): Undetermined

18. Lower explosion limit (%,V/V): Undetermined

19. Solubility:Soluble in alcohol, ether, chloroform, slightly soluble in water

Toxicological data

None yet

Ecological data

This substance may be harmful to the environment, and special attention should be paid to water bodies.

Molecular structure data

1. Molar refractive index:51.88

2. Molar volume (m³/mol）：203.1

3. isotonic specific volume (90.2K):452.7

4. Surface Tension (dyne/cm):24.6

5. Polarizability（10^-24cm³):20.57

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): 3.2

2. Number of hydrogen bond donors: 1

3. Number of hydrogen bond acceptors: 1

4. Number of rotatable chemical bonds: 6

5. Number of tautomers: none

6. Topological molecule polar surface area 12

7. Number of heavy atoms: 11

8. Surface charge: 0

9. Complexity: 66.9

10. Number of isotope atoms: 0

11. Determine the number of atomic stereocenters: 0

12. Uncertain number of atomic stereocenters: 0

13. Determine the number of chemical bond stereocenters: 0

14. Number of uncertain chemical bond stereocenters: 0

15. Number of covalent bond units: 1

Properties and stability

Use and store according to specifications, no decomposition will occur, and avoid contact with oxides

Storage method

Stored in a cool, dry, well-ventilated warehouse. Keep away from fire and heat sources. Protect from direct sunlight. The packaging is sealed. They should be stored separately from acids and food chemicals, and avoid mixed storage. Suitable materials should be available in the storage area to contain spills.

Synthesis method

None

Purpose

Used in the production of medicines, dyes, antioxidants, emulsifiers, preservatives and rubber vulcanization accelerators, etc.

Resource:allhdi.com

Dianthrone

Published by BDMAEE on 2024-04-08 | Permalink

Structural formula

Business number	04TQ
Molecular formula	C28H16O2
Molecular weight	384.43
label	Dianthrone, Bianthrone, BIANTHRONE, dianthraquinone, DIANTHRONE, 10-(10-oxo-9(10h)-anthracenylidene)-9(10h)-anthracenon, Bianthvone, 10,10′-bianthrone, BIANTHRONE CRYSTALLINE, BIANTHRONE(RG)

Numbering system

CAS number:434-85-5

MDL number:None

EINECS number:207-106-8

RTECS number:None

BRN number:None

PubChem ID:None

Physical property data

1. Character:Yellow needle-shaped crystallization. Both the crystals and the solution turn green when heated.

2. Density (g/mL,25/4℃ ): Undetermined

3. Relative vapor density (g/mL,AIR=1): Undetermined

4. Melting point (ºC):335(closed tube)

5. Boiling point (ºC,Normal pressure): Undetermined

6. Boiling point (ºC,5.2kPa): Undetermined

7. Refractive index: Undetermined

8. Flashpoint (ºC): Undetermined

9. Specific optical rotation (º): Undetermined

10.Autoignition point or ignition temperature (ºC): Undetermined

11.Vapor pressure (kPa,25ºC): Undetermined

12.Saturated vapor pressure (kPa,60ºC): Undetermined

13.Heat of combustion (KJ/mol): Undetermined

14.Critical temperature (ºC): Undetermined

15.Critical pressure (KPa): Undetermined

16.Oil and water (octanol/Log value of partition coefficient (water): not determined

17.Explosion limit (%,V/V): Undetermined

18.Lower explosion limit (%,V/V): Undetermined

19.Solubility:Easily soluble in chloroform, soluble in hot acetophenone, slightly soluble in ethanol, insoluble in water and Ether.

Toxicological data

Two , Toxicological data:

Acute Toxicity:Not available .

Ecological data

Three , Ecological data:

1 ,Other harmful effects: This substance may be harmful to the environment, and special treatment should be given to water bodies. Notice.

Molecular structure data

1 , Molar refractive index:114.71

2 , Molar volume (cm³/mol):288.0

3 , Isotonic specific volume (90.2K):809.7

4 , Surface tension (dyne/cm):62.4

5 , Polarizability (10-24cm3): 45.47

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): 5.7

2. Number of hydrogen bond donors: 0

3. Number of hydrogen bond acceptors: 2

4. Number of rotatable chemical bonds: 0

5. Number of tautomers: none

6. Topological molecule polar surface area 34.1

7. Number of heavy atoms: 30

8. Surface charge: 0

9. Complexity: 630

10. Number of isotope atoms: 0

11. Determine the number of atomic stereocenters: 0

12. Uncertain number of atomic stereocenters: 0

13. Determine the number of chemical bond stereocenters: 0

14. Number of uncertain chemical bond stereocenters: 0

15. Number of covalent bond units: 1

Properties and stability

None yet

Storage method

This product should be kept sealed.

Synthesis method

None yet

Purpose

Organic synthesis.

Resource:allhdi.com