BDMAEE – Page 37

3,4-dimethoxybenzyl alcohol

Published by BDMAEE on 2024-05-17 | Permalink

3,4-dimethoxybenzyl alcohol structural formula

Structural formula

Business number	025M
Molecular formula	C9H12O3
Molecular weight	168.19
label	3,4-dimethoxybenzyl alcohol, veratryl alcohol, Ververatrol, 3,4-Dimethoxyphenylmethyl alcohol, (3,4-Dimethoxyphenyl)methanol

Numbering system

CAS number:93-03-8

MDL number:MFCD00004638

EINECS number:202-212-0

RTECS number:None

BRN number:639388

PubChem number:24893258

Physical property data

1. Properties: viscous oily liquid.

2. Density (g/mL, 25/4℃): 1.157

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

4. Melting point (ºC): Undetermined

5. Boiling point (ºC, normal pressure): 297

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

7. Refractive index: 1.5520

8. Flash point (ºC): >112

9. Specific 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. Log value of oil-water (octanol/water) partition coefficient: Undetermined

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

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

19. Solubility: Soluble in organic solvents such as ethanol and ether.

Toxicological data

None

Ecological data

Water hazard level 1 (self-assessment via list) is slightly hazardous to water.

Do not allow undiluted or large amounts of product to come into contact with groundwater, waterways, or sewage systems.

Do not discharge materials into the surrounding environment without government permission.

Molecular structure data

1. Molar refractive index: 46.06

2. Molar volume (cm³/mol): 151.2

3. Isotonic specific volume (90.2K ): 374.1

4. Surface tension (dyne/cm): 37.4

5. Polarizability (10^-24cm³): 18.26

Compute chemical data

1. Hydrophobic parameter calculation reference value (XlogP): 0.6

2. Number of hydrogen bond donors: 1

3. Number of hydrogen bond acceptors: 3

4. Number of rotatable chemical bonds: 3

5. Mutual Number of isomers:

6. Topological molecular polar surface area (TPSA): 38.7

7. Number of heavy atoms: 12

8. Surface charge : 0

9. Complexity: 127

10. Number of isotope atoms: 0

11. Determine the number of atomic stereocenters: 0

12. The number of uncertain atomic stereocenters: 0

13. The number of determined chemical bond stereocenters: 0

14. The number of uncertain chemical bond stereocenters: 0

15. Number of covalent bond units: 1

Properties and stability

None

Storage method

This product should be kept sealed.

Synthesis method

None

Purpose

Used in organic synthesis as a protective group for guanosine residues in oligonucleotide synthesis.

propofon

Published by BDMAEE on 2024-05-17 | Permalink

Profenofos structural formula

Structural formula

Business number	0171
Molecular formula	C6H14FO3P
Molecular weight	184.15
label	Isopropyl fluorophosphate, O,O-diisopropylphosphoryl fluoride, DFP, DIFP, O,O-Diisopropyl fluorophosphates, Isoflurophate, Organophosphorus pesticides

Numbering system

CAS number:55-91-4

MDL number:MFCD00008873

EINECS number:200-247-6

RTECS number:TE5075000

BRN number:1723307

PubChem number:24893303

Physical property data

1. Character: Colorless liquid.

2. Density (g/mL,25/4℃):1.055

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

4. Melting point (ºC):82

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

6. Boiling point (ºC,5.2kPa）：（9 mmHg)62℃（1.200kPa).

7. Refractive index:1.3830

8. Flash Point (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/Logarial value of the partition coefficient (water): Undetermined

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

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

19. Solubility:25℃solubility in water (mass fraction)1.54%(decomposition, pHValue approx.2.5). Not easily soluble in mineral oil.

Toxicological data

None

Ecological data

None

Molecular structure data

5. Molecular property data:

1. Molar refractive index: 40.29

2. Molar Volume (m³/mol）：170.6

3. isotonic specific volume (90.2K):386.5

4. Surface Tension (dyne/cm):26.3

5. Polarizability（10^-24cm³): 15.97

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: 4

4. Number of rotatable chemical bonds: 4

5. Number of tautomers: none

6. Topological molecule polar surface area 35.5

7. Number of heavy atoms: 11

8. Surface charge: 0

9. Complexity: 144

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

Storage method

This product should be sealed and stored in a cool, dark place.

Synthesis method

None

Purpose

enzyme inhibitor. Medical choline functional agent.

2,5-Dimethoxybenzaldehyde

Published by BDMAEE on 2024-05-17 | Permalink

2,5-Dimethoxybenzaldehyde Structural Formula

Structural formula

Business number	025L
Molecular formula	C9H10O3
Molecular weight	166.17
label	2,5-dimethoxybenzoin aldehyde, 2,5-Dimethoxy-benzaldehyde

Numbering system

CAS number:93-02-7

MDL number:MFCD00003314

EINECS number:202-211-5

RTECS number:CU5740500

BRN number:509301

PubChem number:24893408

Physical property data

1. Characteristics: light yellow crystalline powder

2. Density (g/mL,25/4℃)： Undetermined

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

4. Melting point (ºC): 45-50

5. Boiling point (ºC,Normal pressure):146

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: soluble in ethanol, ether and other organic solvents.

Toxicological data

None

Ecological data

None

Molecular structure data

1. Molar refractive index: 46.36

2. Molar Volume (m³/mol）：149.1

3. isotonic specific volume (90.2K):365.6

4. Surface Tension (dyne/cm):36.1

5. Polarizability（10^-24cm³):18.37

Compute chemical data

1 , Reference value for hydrophobic parameter calculation (XlogP): 1.5

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:

6、 Topological molecular polar surface area ( TPSA): 35.5

7 , Number of heavy atoms: 12

8 , Surface charge: 0

9 , Complexity: 147

10 , Isotope atomic number: 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

None

Storage method

This product should be sealed and stored away from light.

Synthesis method

Using the corresponding hydroxymethoxybenzaldehyde as raw material, it is prepared by methylation reaction with dimethyl sulfate in an alkali aqueous solution.

Purpose

Used as organic intermediates

p-Methoxyphenylethylamine

Published by BDMAEE on 2024-05-17 | Permalink

Structural formula of p-methoxyphenylethylamine

Structural formula

Business number	0170
Molecular formula	C9H13NO
Molecular weight	151.21
label	2-(4-methoxyphenyl)ethylamine, 4-Methoxyphenethylamine

Numbering system

CAS number:55-81-2

MDL number:MFCD00008192

EINECS number:200-245-5

RTECS number:SH7875000

BRN number:508967

PubChem number:24883850

Physical property data

1. Character: Colorless liquid.

2. Density (g/mL,25/4℃):1.031

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

4. Melting point (ºC): Undetermined

5. Boiling point (ºC,Normal pressure):249～251

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

7. Refractive index:1.534

8. Flash Point (ºC):72

9. Specific optical rotation (º): Undetermined

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

11. Vapor pressure (kPa,25ºC)：��OK

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/Logarial value of partition coefficient for water: undetermined

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

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

19. Solubility:Soluble in water ( 20℃，21g/L).

Toxicological data

1, acute toxicity: mouse abdominal cavity LD50: 100mg/kg

Ecological data

None

Molecular structure data

5. Molecular property data:

1. Molar refractive index:46.01

2. Molar Volume (m³/mol）：149.9

3. isotonic specific volume (90.2K):369.5

4. Surface Tension (dyne/cm):36.9

5. Polarizability（10^-24cm³):18.24

Compute chemical data

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

2. Number of hydrogen bond donors: 1

3. Number of hydrogen bond acceptors: 2

4. Number of rotatable chemical bonds: 3

5. Number of tautomers: none

6. Topological molecule polar surface area 35.2

7. Number of heavy atoms: 11

8. Surface charge: 0

9. Complexity: 97.7

10. Number of isotope atoms: 0

11. Determine the number of atomic stereocenters: 0

12. Uncertain number of atomic stereocenters: 0

13. DetermineNumber of stereocenters of chemical bonds: 0

14. Number of stereocenters of uncertain chemical bonds: 0

15. Number of covalent bond units: 1

Properties and stability

None

Storage method

This product should be sealed and stored with argon gas.

Synthesis method

None

Purpose

Organic synthesis.

6-amino-2-naphthalenesulfonic acid

Published by BDMAEE on 2024-05-17 | Permalink

6-amino-2-naphthalenesulfonic acid structural formula

Structural formula

Business number	025K
Molecular formula	C10H9NO3S
Molecular weight	223.25
label	2-Naphthylamine-6-sulfonic acid, broronic acid, 6-amino-2-naphthalenesulfonic acid hydrate, 6-amine-2-naphthalenesulfonic acid, 6-Aminonaphthalene-2-sulphonic acid, 2-Naphthylamine-6-sulfonic acid monohydrate

Numbering system

CAS number:93-00-5

MDL number:None

EINECS number:202-208-9

RTECS number:None

BRN number:None

PubChem ID:None

Physical property data

1. Properties: Colorless needle-like crystals.

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

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

4. Melting point (ºC): Not determined

5. Boiling point (ºC, normal pressure): Not determined

6. Boiling point (ºC, 5.2kPa): Not determined Determined

7. Refractive index: Undetermined

8. Flash point (ºC): Undetermined

9. Specific rotation (º): Undetermined

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

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

12. Saturation Vapor pressure (kPa, 60ºC): Undetermined

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

14. Critical temperature (ºC): Undetermined

15. Critical pressure (KPa): Undetermined

16. Log value of oil-water (octanol/water) partition coefficient: Undetermined

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

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

19. Solubility: Dissolved in 7790 parts of cold water at 20°C. Dissolved in 630 parts of boiling water, its aqueous solution (or sodium salt) shows blue fluorescence.

Toxicological data

None

Ecological data

None

Molecular structure data

1. Molar refractive index: 58.27

2. Molar volume (cm³/mol): 148.6

3. Isotonic specific volume (90.2K ): 433.1

4. Surface tension (dyne/cm): 72.1

5. Polarizability (10^-24cm³): 23.10

Compute chemical data

1. Hydrophobic parameter calculation reference value (XlogP): -0.1

2. Number of hydrogen bond donors: 2

3. Number of hydrogen bond acceptors.��: 4

4. Number of rotatable chemical bonds: 1

5. Number of tautomers:

6. Topological molecule polar surface area ( TPSA): 80.4

7. Number of heavy atoms: 15

8. Surface charge: 0

9. Complexity: 322

10. Number of isotope atoms: 0

11. Number of determined atomic stereocenters: 0

12. Number of uncertain atomic stereocenters: 0

13. The number of determined stereocenters of chemical bonds: 0

14. The number of uncertain stereocenters of chemical bonds: 0

15. The number of covalent bond units: 1

Properties and stability

None

Storage method

None

Synthesis method

1. Using naphthol as raw material, it is prepared by aminosulfonation. The amination reaction temperature is 100~190℃, and the sulfonation temperature is 160~190℃. The generated 2-naphthylamine-6-sulfonic acid and 2-Naphthylamine-7-sulfonic acid is separated by salting out to obtain 2-naphthylamine-6-sulfonic acid.

2. Using Schiff’s acid as raw material, it is obtained through Bucherer reaction.

Purpose

Dye intermediates. It is a naphthalene dye intermediate used in the manufacture of acidic, direct and mordant azo dyes, etc.

p-terphenyl

Published by BDMAEE on 2024-05-16 | Permalink

Structural formula of p-terphenyl

Structural formula

Business number	025J
Molecular formula	C18H14
Molecular weight	230.3
label	To terphenyl, diphenylbenzene, terphenyl, 1,4-diphenylbenzene, 4-phenylbiphenyl, p-diphenylbenzene, p-terphenyl, 4-Phenyldiphenyl, p-Triphenyl, 4-Terphenyl, PTP

Numbering system

CAS number:92-94-4

MDL number:MFCD00003061

EINECS number:202-205-2

RTECS number:WZ6475000

BRN number:1908447

PubChem number:24869419

Physical property data

1. Character: white scaly crystal

2. Relative density (25℃, 4℃): 0.8790^315.6

3. Relative density (20℃, 4℃): 1.06

6. Boiling point (ºC, 6kPa): 250

7. Standard heat of combustion (enthalpy) of crystalline phase (kJ·mol^-1): -9246.7

8. Flash point (ºC): 207

9. Critical temperature (K): 634.85

10. Critical pressure (MPa): 2.99

11. Critical density (g·cm^-3): 0.316

12. Critical volume (cm³·mol ^-1): 729

13. Critical compression factor: 0.289

14. Eccentricity factor: 0.528

15. Gas phase standard Heat of combustion (enthalpy) (kJ·mol^-1): -9362.6

16. The gas phase standard claims heat (enthalpy) (kJ·mol^-1): 278.7

17. Crystal phase standard claims heat (enthalpy) (kJ·mol^-1): 162.8

18. Solubility: soluble It is slightly soluble in ether and carbon disulfide, extremely insoluble in ethanol and acetic acid.

Toxicological data

None

Ecological data

None

Molecular structure data

1. Molar refractive index: 75.43

2. Molar volume (cm³/mol): 220.0

3. Isotonic specific volume (90.2K ): 553.9

4. Surface tension (dyne/cm): 40.2

5. Dielectric constant (F/m): 2.85

6. Extreme conversion rate (10^-24cm³): 29.90

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: 0

4. Number of rotatable chemical bonds: 2

5. Number of tautomers: none

6. Topological molecule polar surface area 0

7. Number of heavy atoms: 18

8. Surface charge: 0

9. Complexity: 198

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

Storage method

This product should be sealed and stored away from light.

Synthesis method

(1) Acetaminophenyl is obtained by nitration, reduction, and acetylation of biphenyl, and then reacts with dinitrogen trioxide to obtain N-nitrosoacetaminobiphenyl, which is then reacted with benzene. This method has a long process route, cumbersome and complicated operations, low yield (only 8%), high cost, low product quality, and serious equipment corrosion.

(2) It is obtained by separating polyphenylene. Among the by-products of biphenyl production, there are p-diphenylbenzene, o-diphenylbenzene, m-diphenylbenzene, m-triphenylbenzene and other biphenyls. According to their different melting points, boiling points and solubility, they can be produced by sublimation and washing methods.

Purpose

Mainly used as a scintillator, used in the production of plastic particles and plastic flakes, or in the preparation of biphenyl liquid crystals One of the basic intermediates of materials, it is also the basic raw material for the synthesis of antibacterial cyclic peptide (4-carboxy-terphenyl, CTP). 4,4-dicarboxyterphenyl (DCTP) can also be prepared, which is the main raw material for preparing biphenyl polyamide materials.

4-Nitrobiphenyl

Published by BDMAEE on 2024-05-16 | Permalink

4-Nitrobiphenyl Structural Formula

Structural formula

Business number	025H
Molecular formula	C12H9NO2
Molecular weight	199.21
label	p-Nitrobiphenyl, 4-biphenylcarboxylic acid, p-phenylbenzoic acid, biphenyl monocarboxylic acid, biphenyl-4-carboxylic acid, 4-bibenzoic acid, 1-Nitro-4-phenylbenzene, 4-Biphenylcarboxylic acid, 4-Phenylbenzoic acid, Biphenyl-4-carboxylic acid

Numbering system

CAS number:92-93-3

MDL number:None

EINECS number:202-204-7

RTECS number:DV5600000

BRN number:973519

PubChem ID:None

Physical property data

1. Properties: colorless or yellow needle-like crystals

2. Density (g/mL, 25/4℃): 1.328

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

4. Melting point (ºC): 113～114

5. Boiling point (ºC, normal pressure): 340

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

7. Refractive index: Undetermined

8. Flash point (ºC): Undetermined

9. Specific 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. Log value of oil-water (octanol/water) partition coefficient: Undetermined

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

18. Explosion lower limit (%, V/V): Undetermined

19 . Solubility: Insoluble in water, slightly soluble in alcohol, easily soluble in ether, benzene and chloroform.

Toxicological data

None

Ecological data

None

Molecular structure data

1. Molar refractive index: 57.39

2. Molar volume (cm³/mol): 166.5

3. Isotonic specific volume (90.2K ): 436.1

4. Surface tension (dyne/cm): 47.0

5. Polarizability (10^-24cm³): 22.75

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: 2

4. Number of rotatable chemical bonds: 1

5. Number of tautomers: none

6. Topological molecule polar surface area 45.8

7. Number of heavy atoms: 15

8. Surface charge: 0

9. Complexity: 210

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

Storage method

This product should be sealed and stored away from light.

Synthesis method

None

Purpose

Used as dye intermediate and plasticizer.

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4-bibenzoic acid

Published by BDMAEE on 2024-05-16 | Permalink

4-biphenylcarboxylic acid structural formula

Structural formula

Business number	025G
Molecular formula	C13H10O2
Molecular weight	198.22
label	4-Phenylbenzoic acid, 4-biphenylcarboxylic acid, p-phenylbenzoic acid, biphenyl monocarboxylic acid, biphenyl-4-carboxylic acid, 4-Biphenylcarboxylic acid, 4-Carboxy-1,1′-biphenyl, 4-Phenylbenzic acid, 4-Carboxydiphenyl, Biphenyl-4-carboxylic acid

Numbering system

CAS number:92-92-2

MDL number:MFCD00002553

EINECS number:202-203-1

RTECS number:DV1925100

BRN number:973519

PubChem number:24891723

Physical property data

1. Character:Colorless needle crystal-like.

2. Density (g/mL,25/4℃): Undetermined

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

4. Melting point (ºC): 228

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:Soluble in ethanol, ether and benzene, slightly soluble in hot water, insoluble in cold water.

Toxicological data

None

Ecological data

None

Molecular structure data

1. Molar refractive index: 57.77

2. Molar Volume (m³/mol): 167.2

3. isotonic specific volume (90.2K):442.7

4. Surface Tension (dyne/cm):49.1

5. Polarizability（10^-24cm³):22.90

Compute chemical data

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

2. Number of hydrogen bond donors: 1

3. Number of hydrogen bond acceptors: 2

4. Number of rotatable chemical bonds: 2

5. Number of tautomers: none

6. Topological molecule polar surface area 37.3

7. Number of heavy atoms: 15

8. Surface charge: 0

9. Complexity: 211

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

Storage method

This product should be sealed and stored in a cool place.

Synthesis method

It is obtained by reacting biphenyl with chloroacetyl and then oxidizing it with potassium permanganate. Dissolve biphenyl in benzene, slowly add anhydrous aluminum trichloride while stirring, and add chloroacetyl dropwise while slightly boiling. After adding, continue to keep warm and stir 2h. Recover the benzene until it is completely exhausted, and pour the reactant into ice water while it is hot for crystallization. Take the crystal and potassium permanganate in 90℃Following reaction, filter, neutralize with hydrochloric acid to pH is 2, and the crude product is obtained. It is then refined through ethanol recrystallization and acid-base precipitation to obtain 4-phenylbenzoic acid.

Purpose

Organic synthesis .

4-Acetylbiphenyl

Published by BDMAEE on 2024-05-16 | Permalink

4-acetylbiphenyl structural formula

Structural formula

Business number	025F
Molecular formula	C14H12O
Molecular weight	196.24
label	4-Phenylacetophenone, 4-Diacetophenone, benzophenone, Diphenyl monoethyl ketone, 4-Acetylbiphenyl, 1-((Biphenyl)-4-yl)ethanone, 1-Acetyl-4-phenylbenzene, 2-Mesitylenecarboxylic acid

Numbering system

CAS number:92-91-1

MDL number:MFCD00008749

EINECS number:202-202-6

RTECS number:AM9662502

BRN number:1101615

PubChem number:24845113

Physical property data

1. Characteristics: white flaky crystals.

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

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

4. Melting point ( ºC): 121

5. Boiling point ( ºC,Normal pressure):325-327

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

7. Refractive index: Undetermined

8. Flash point ( ºC): Undetermined

9. Specific optical rotation (º): Undetermined

10. Autoignition point or ignition temperature (ºC): Not OK

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

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

13. Burn Heat (KJ/mol ): Undetermined

14. Critical temperature (ºC): Undetermined

15. Critical Pressure (KPa): Undetermined

16. Oil and water (octanol/Water) partition coefficient pair Value: Undetermined

17. Explosion limit (%,V/V): Not OK

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

19. Solubility: Easily soluble in Ethanol and acetone are insoluble in water.

Toxicological data

None

Ecological data

None

Molecular structure data

1. Molar refractive index: 60.87

2. Molar Volume (m³/mol）：186.2

3. isotonic specific volume (90.2K):465.8

4. Surface Tension (dyne/cm):39.1

5 , Polarizability(10^-24cm³):24.13

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: 2

5. Number of tautomers: 2

6. Topological molecule polar surface area 17.1

7. Number of heavy atoms: 15

8. Surface charge: 0

9. Complexity: 207

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

Storage method

Save in sealed format.

Synthesis method

None

Purpose

Inhibitor of carotene formation. Organic Synthesis.

nortriptyline

Published by BDMAEE on 2024-05-16 | Permalink

Nortriptyline structural formula

Structural formula

Business number	01H8
Molecular formula	C19H21N
Molecular weight	263.38
label	10,11-dihydro-5-(3-methylaminopropylidene)-5h-dibenzo[a,d][1,4]cycloheptene, 3-(10,11-Dihydro-5H-dibenzo[a,d]cyclohepten-5-ylidene)-N-methyl-1-propanamine

Numbering system

CAS number:72-69-5

MDL number:None

EINECS number:200-788-8

RTECS number:None

BRN number:None

PubChem ID:None

Physical property data

Toxicological data

Acute toxicity: Rat oral LD50: 502 mg/kg; Rat intravenous LD50 : 22 mg/kg;

Mouse oral administration LD50: 370 mg/kg; Mouse abdominal cavity LD50: 70 mg/kg; Mouse VeinLD50：17 mg/kg;

Ecological data

None

Molecular structure data

1. Molar refractive index:86.76

2. Molar volume (m³/mol）：242.8

3. isotonic specific volume (90.2K):636.9

4. Surface Tension (dyne/cm):47.3

5. Polarizability（10^-24cm³):34.39

Compute chemical data

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

2. Number of hydrogen bond donors: 1

3. Number of hydrogen bond acceptors: 1

4. Number of rotatable chemical bonds: 3

5. Number of tautomers: none

6. Topological molecule polar surface area 12

7. Number of heavy atoms: 20

8. Surface charge: 0

9. Complexity: 307

10. Number of isotope atoms: 0

11. Determine the number of atomic stereocenters: 0

12. The number of uncertain stereocenters of atoms: 0

13. The number of determined stereocenters of chemical bonds: 0

14. The number of uncertain stereocenters of chemical bonds: 0

15. Number of covalent bond units: 1

Properties and stability

None

Storage method

None

Synthesis method

None

Purpose

None