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1,3-dimethylnaphthalene

Published by BDMAEE on 2024-03-26 | Permalink

Structural formula

Business number	05UX
Molecular formula	C12H12
Molecular weight	156.22
label	aromatic compounds

Numbering system

CAS number:575-41-7

MDL number:MFCD00004036

EINECS number:209-384-6

RTECS number:QJ4420000

BRN number:2039378

PubChem number:24862802

Physical property data

1. Physical property data

1. Properties: liquid.

2. Density (g/mL, 25/4℃): 1.0144

3. Refractive index (nD20): 1.6102

4. Flash point (℃): 109

5. Melting point (℃): -6~-3

6. Boiling point (ºC): 265.2

7. Boiling point (ºC, 0.133kpa): 107

8. Solubility: Immiscible with water.

9. Relative density (20℃, 4℃): 1.0063

10. Refractive index at room temperature (n²⁵): 1.6080

11. Liquid phase standard hot melt (J·mol^-1·K^-1): 284.2

Toxicological data

None yet

Ecological data

None yet

Molecular structure data

5. Molecular property data:

1. Molar refractive index: 53.74

2. Molar volume (cm³/mol): 156.0

3. Isotonic specific volume (90.2K): 386.3

4. Surface tension (dyne/cm): 37.5

5. Polarizability (10^-24cm³): 21.30

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: 0

5. Number of tautomers: None

6. Topological molecule polar surface area 0

7. Number of heavy atoms: 12

8. Surface charge: 0

9. Complexity: 150

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. Exists in oriental tobacco leaves and smoke.

Storage method

1. Storage

Should be kept sealed in a cool place.

Synthesis method

1. Tobacco: OR, 57.

Purpose

2. Use

Used in organic synthesis.

Resource:allhdi.com

1,3-Dinitronaphthalene

Published by BDMAEE on 2024-03-26 | Permalink

Structural formula

Business number	0699
Molecular formula	C10H6N2OS4
Molecular weight	218.17
label	dinitronaphthalene, C10H6(NO2)2

Numbering system

CAS number:606-37-1

MDL number:MFCD00003915

EINECS number:210-116-5

RTECS number:QJ4550800

BRN number:None

PubChem number:24847821

Physical property data

1. Characteristics: Yellow needle-shaped crystals.

2. Density (g/mL,25℃） : Undetermined

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

4. Melting point (ºC):144- 145

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

6. Boiling point (ºC, kPa):Undetermined

7. Refractive index (_D²⁰)：Undetermined

8. Flashpoint (ºC): Undetermined

9. Specific rotation (ºC): Undetermined

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

11. Vapor pressure (mmHg, ºC): Undetermined

12. Saturated vapor pressure (kPa, ºC): 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 the partition coefficient for water: undetermined

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

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

19. Solubility:Soluble in alcohol, insoluble in water. Can be sublimated.

Toxicological data

Ecological data

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

Molecular structure data

1、 Molar refractive index:57.18

2, Molar volume (m³/mol):147.2

3、 Isotonic specific volume (90.2K):422.0

4、 Surface tension (dyne/cm):67.5

5, Polarizability (10^-24cm³ ):22.67

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: 0

5. Number of tautomers: none

6. Topological molecule polar surface area 91.6

7. Number of heavy atoms: 16

8. Surface charge: 0

9. Complexity: 296

10. Number of isotope atoms: 0

11. Number of determined atomic stereocenters: 0

12. Number of uncertain atomic stereocenters: 0

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

14. Uncertain number of stereocenters of chemical bonds: 0

15. Number of covalent bond units: 1

Properties and stability

can be sublimated. Irritating. Flammable.

Storage method

Should be sealed and stored in a cool place.

Synthesis method

Obtained from naphthalene through mixed acid nitration, acid separation, dehydration and drying. Also available byα-Preparation of nitronaphthalene, α-Nitronaphthalene is dissolved in sulfuric acid, add nitric acid in 80-90℃Nitrification produces dinitronaphthalene.

Purpose

Used as a sensitizer for ammonium nitrate explosives (the actual product is a mixture of isomers), carbide additives, and intermediates for sulfur dyes and organic synthesis.

Resource:allhdi.com

1,1-Acetylcyclopropane

Published by BDMAEE on 2024-03-26 | Permalink

Structural formula

Business number	07AM
Molecular formula	C7H10O2
Molecular weight	126.15
label	Alicyclic compounds

Numbering system

CAS number:695-70-5

MDL number:None

EINECS number:None

RTECS number:None

BRN number:None

PubChem ID:None

Physical property data

1. Character: Undetermined.

2. Density (g/mL,25/4℃): Undetermined

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

4. Melting point (ºC): Undetermined

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

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

7. Refractive Index: Unknown� Setting

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 of water: undetermined

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

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

19. Solubility: Undetermined .

Toxicological data

None yet

Ecological data

Usually not harmful to water, Do not discharge materials into the surrounding environment without government permission.

Molecular structure data

1. Molar refractive index: 32.15

2. Molar volume（m³/ mol）：114.1

3. isotonic ratio（90.2K）：287.3

4. Surface Tension（dyne/cm）：40.1

5. Dielectric constant:

6. Dipole moment（10 ^-24cm³)：

7. Polarizability:12.74

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): 0.1

2. Number of hydrogen bond donors: 0

3. Number of hydrogen bond acceptors: 2

4. Number of rotatable chemical bonds: 2

5. Number of tautomers: 3

6. Topological molecule polar surface area 34.1

7. Number of heavy atoms: 9

8. Surface charge: 0

9. Complexity: 150

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

Stable at normal temperature and pressure.

Storage method

at2-10℃ Save.

Synthesis method

Aluminum oxide impregnated with potassium fluoride is used as a solid strong base, which is composed of acetylacetone and acetylacetone under phase transfer catalytic conditions1,2-Dibromoethane was synthesized through alkylation reaction 1,1-Diacetylcyclopropane.

Purpose

None yet

Resource:allhdi.com

1,7-dihydroxynaphthalene

Published by BDMAEE on 2024-03-26 | Permalink

Structural formula

Business number	05UW
Molecular formula	C10H8O2
Molecular weight	160.17
label	1,7-Naphthodiol, 1,7-Naphthalenediol, Medicine

Numbering system

CAS number:575-38-2

MDL number:MFCD00035720

EINECS number:209-383-0

RTECS number:QJ4746666

BRN number:1908499

PubChem number:24863509

Physical property data

1. Physical property data

1. Characteristics: slightly yellow powder

2. Flash point (℃):252

3. Melting point (℃):177-179

Toxicological data

None yet

Ecological data

None yet

Molecular structure data

5. Molecular property data:

1. Molar refractive index: 47.85

2. Molar volume (m³/mol）：120.4

3. isotonic specific volume (90.2K):341.1

4. Surface Tension (dyne/cm):64.4

5. Polarizability（10^-24cm³):18.97

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: 0

5. Number of tautomers: 13

6. Topological molecule polar surface area 40.5

7. Number of heavy atoms: 12

8. Surface charge: 0

9. Complexity: 158

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

Purpose:

Chemical raw materials and intermediates.

Resource:allhdi.com

1,7-dimethylnaphthalene

Published by BDMAEE on 2024-03-25 | Permalink

Structural formula

Business number	05UV
Molecular formula	C12H12
Molecular weight	156.22
label	aromatic compounds

Numbering system

CAS number:575-37-1

MDL number:MFCD00060884

EINECS number:209-382-5

RTECS number:None

BRN number:2039377

PubChem number:24865504

Physical property data

1. Physical property data

1. Properties: liquid.

2. Density (g/mL, 25/4℃): 1.0115

3. Refractive index (nD20): 1.6083

4. Flash point (℃):＞110

5. Melting point (℃): -13.9

6. Boiling point (ºC): 263

7. Boiling point (ºC, 2.0kpa): 147～149

8. Density (20℃, 4℃): 1.0016

9. Refractive index at room temperature (n²⁵): 1.6054

10. Liquid phase standard hot melt (J·mol^-1·K^-1): 280.0

Toxicological data

None yet

Ecological data

None yet

Molecular structure data

5. Molecular property data:

1. Molar refractive index: 53.74

2. Molar volume (cm³/mol): 156.0

3. Isotonic specific volume (90.2K): 386.3

4. Surface tension (dyne/cm): 37.5

5. Polarizability (10^-24cm³): 21.30

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: 0

5. Number of tautomers: None

6. Topological molecule polar surface area 0

7. Number of heavy atoms: 12

8. Surface charge: 0

9. Complexity: 150

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. Can evaporate with water vapor.

2. Exist in oriental tobacco leaves and smoke.

Storage method

2. Storage

Should be stored in a cool and sealed place.

Synthesis method

1. Tobacco: OR, 57.

Purpose

3. Use

Used in organic synthesis.

Resource:allhdi.com

1,1-dibromo-3,3,3-trifluoroacetone

Published by BDMAEE on 2024-03-25 | Permalink

Structural formula

Business number	04T2
Molecular formula	C3HBr2F3O
Molecular weight	269.85
label	1,1-dibromo-3,3,3-trifluoroacetone, 1,1-DIBROMO-3,3,3-TRIFLUOROACETONE, 3,3-DIBROMO-1,1,1-TRIFLUOROACETONE, 1,1-Dibromo-3,3,3-trifluoroacetone 97%, 1,1-Dibromo-3,3,3-trifluoroacetone97%, 3,3-Dibromo-1,1,1-trifluoropropan-2-one

Numbering system

CAS number:431-67-4

MDL number:MFCD00041362

EINECS number:None

RTECS number:None

BRN number:636645

PubChem ID:None

Physical property data

一 , physical property data

Traits ：Light red liquid

Density (g/mL,25/4℃): Not available

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

Melting point (ºC): Not available

Boiling point (ºC, normal pressure): 111

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 , 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:31.85

2、 Molar volume（m³/mol)：118.3

3 , Isotonic specific volume (90.2K):281.8

4、 Surface tension（dyne/cm)：32.2

5、 Polarizability(10^-24cm³）：12.62

Compute chemical data

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

2. Number of hydrogen bond donors: 0

3. Number of hydrogen bond acceptors: 4

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: 9

8. Surface charge: 0

9. Complexity: 119

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

1,6-diiodoperfluorohexane

Published by BDMAEE on 2024-03-25 | Permalink

Structural formula

Business number	04KB
Molecular formula	I(CF2)6I
Molecular weight	553.86
label	1,6-diiododedecafluorohexane, Dodecafluoro-1,6-dipyridylethane, Dodecafluoro-1,6-diiodohexane, Perfluoro-1,6-diiodohexane, aliphatic compounds

Numbering system

CAS number:375-80-4

MDL number:MFCD00042264

EINECS number:206-794-7

RTECS number:None

BRN number:1822186

PubChem ID:None

Physical property data

一 , physical property data

Traits ：Not available

Density (g/mL,25/4℃): 2.357

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

Melting point (ºC): 25-30

Boiling point (ºC, normal pressure): 173-174

Boiling point (ºC, 5.2kPa): Not available

Refraction Rate: 1.398

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 , 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: 57.54

2. Molar volume (m³/mol）：230.8

3. isotonic specific volume (90.2K):503.4

4. Surface Tension (dyne/cm):22.6

5. Polarizability（10^-24cm³): 22.81

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: 12

4. Number of rotatable chemical bonds: 5

5. Number of tautomers: none

6. Topological molecule polar surface area 0

7. Number of heavy atoms: 20

8. Surface charge: 0

9. Complexity: 338

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

1,1,2-Trichloro-3,3,3-trifluoropropene

Published by BDMAEE on 2024-03-25 | Permalink

Structural formula

Business number	04T1
Molecular formula	C3Cl3F3
Molecular weight	199.39
label	1,1,2-Trichloro-3,3,3-trifluoropropylene, 1,1,2-Trichloro-3,3,3-trifluoro-1-propene, 1,1,1-Trifluoro-2,3,3-trichloro-2-propene, 1,1,1-Trifluoro-2,3,3-trichloropropene, 1,1,2-trichloro-3,3,3-trifluoro-1-propen, 1,1,2-Trichloro-3,3,3-trifluoropropene-1, 1,1,2-Trichlorotrifluoro-1-propene, 1-propene,1,1,2-trichloro-3,3,3-trifluoro-, propene, 1,1,2

Numbering system

CAS number:431-52-7

MDL number:MFCD00013672

EINECS number:207-075-0

RTECS number:UD2696000

BRN number:1766481

PubChem ID:None

Physical property data

一 , physical property data

Traits ：Not available

Density (g/mL,25/4℃): 1.617

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

Melting point (ºC): -114

Boiling point (ºC, normal pressure): 88

Boiling point (ºC, 5.2kPa): Not available

Refraction Rate: 1.406

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

2. 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:30.69

2、 Molar volume （m³/mol)：121.8

3、 Isotonic specific volume (90.2K): 270.0

4、 Surface Tension （dyne/cm)：24.1

5、 Polarizability（10^-24cm³）：12.16

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: 3

4. Number of rotatable chemical bonds: 0

5. Number of tautomers: None

6. Topological molecule polar surface area 0

7. Number of heavy atoms: 9

8. Surface charge: 0

9. Complexity: 132

10. Number of isotope atoms: 0

11. Determine the number of atomic stereocenters: 0

12. Uncertain Number of atomic stereocenters: 0

13. Determined number of stereocenters of chemical bonds: 0

14. Uncertain number of stereocenters of chemical bonds: 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

1,1,2,2-Tetrachlorotetrafluorocyclobutane

Published by BDMAEE on 2024-03-25 | Permalink

Structural formula

Business number	04AC
Molecular formula	C4Cl4F4
Molecular weight	265.85
label	1,1,2,2-Tetrachlorotetrafluorocyclobutane, 1,1,2,2-TETRACHLOROTETRAFLUOROCYCLOBUTANE, 1,1,2,2-TETRACHLORO-3,3,4,4-TETRAFLUOROCYCLOBUTANE, 1,1,2,2-Tetrachloroterafluorocyclobutane, Tetrachlorotetrafluorocyclobutane, 1,1,2,2-Tetrachloroterafluorocyclobutane 97%, 1,1,2,2-Tetrachloroterafluorocyclobutane97

Numbering system

CAS number:336-50-5

MDL number:MFCD00039440

EINECS number:206-409-2

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): 84-86

Boiling point (ºC, normal pressure):131-133
Boiling point (ºC, 5.2kPa): Not available

Refraction Rate: Not available

Flash Point (ºC): 131-133

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 , 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: 38.36

2. Molar Volume (m³/mol）：145.4

3. isotonic specific volume (90.2K):337.9

4. Surface Tension (dyne/cm):29.1

5. Polarizability(10^-24cm³):15.20

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): 3.7

2. Number of hydrogen bond donors: 0

3. Number of hydrogen bond acceptors: 4

4. Number of rotatable chemical bonds: 0

5. Number of tautomers: None

6. Topological molecule polar surface area 0

7. Number of heavy atoms: 12

8. Surface charge: 0

9. Complexity: 199

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

1,3-Indandione

Published by BDMAEE on 2024-03-25 | Permalink

Structural formula

Business number	0695
Molecular formula	C9H6O2
Molecular weight	146.14
label	1,3(2H)-1H-indanedione, 1H-Indene-1,3-(2H)-dione, Inean-1,3-dione

Numbering system

CAS number:606-23-5

MDL number:MFCD00003779

EINECS number:210-109-7

RTECS number:NK5070000

BRN number:1210061

PubChem number:24869406

Physical property data

1. Properties: needle-shaped crystals.

2. Density (g/mL, 25/4℃): 1.37

3. Melting point (℃): 131~132℃ (decomposition).

4. Solubility: Slightly soluble in water, soluble in ethanol, ether, benzene and alkali.

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: 38.68

2. Molar volume (cm³/mol): 111.5

3. Isotonic specific volume (90.2K): 302.8

4. Surface tension (dyne/cm): 54.3

5. Polarizability (10^-24cm³): 15.33

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: 0

5. Number of tautomers: 2

6. Topological molecule polar surface area 34.1

7. Number of heavy atoms: 11

8. Surface charge: 0

9. Complexity: 186

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. Nitrate with nitric acid in acetic acid or acetic anhydride to obtain 2-nitro derivatives. Nitro derivatives can be condensed with benzyl alcohol and can also be reduced.

2. Exist in mainstream smoke.

Storage method

Storage:

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

Synthesis method

1. Brief description of the production method

It is produced by condensation of diethyl phthalate and ethyl acetate under the action of sodium ethoxide, and then hydrolysis with dilute acid.

2. Preparation method:

In a reaction bottle equipped with a stirrer, dropping funnel, and reflux condenser (installed with a calcium chloride drying tube), add 125g (0.563mol) of diethyl phthalate (2) and sodium metal ��25g (1.09mol), heated in steam bath. A mixture of 122.5g (1.39mol) of dry ethyl acetate and 2.5mL of absolute ethanol was added dropwise, and the addition was completed in about 1.5h, and then the reaction was continued with stirring for 6h. Cool and add 50 mL of diethyl ether. The precipitated sodium salt was filtered and washed with ethyl acetate. Dissolve the sodium salt in 1.5L hot water, cool to 70°C, and add 100mL sulfuric acid (composed of 3 parts sulfuric acid and 1 part water) with vigorous stirring. Cool to 15°C in ice water bath. Filter, wash with water, and dry at 100°C to obtain 58 g of 1,3-indanedione (1), with a yield of 71%. Recrystallize from dioxane-benzene (add petroleum ether), mp130°C. ^[1]

Purpose

3. Uses

Used as organic synthesis reagents.

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