Structural formula
| Business number | 01VZ |
|---|---|
| Molecular formula | C15H12O3 |
| Molecular weight | 240.25 |
| label |
2-(4-methylbenzoyl)benzoic acid, 2-(p-Toluoyl)benzoic acid, p-Toluoylphthalate, 2-(p-Toluoyl)benzoic acid, 2-(4-Toluoyl)benzoic acid, 2-(4-Toluoyl)benzoic acid, CH3C6H4COC6H4CO2H |
Numbering system
CAS number:85-55-2
MDL number:MFCD00020287
EINECS number:201-614-3
RTECS number:None
BRN number:2111078
PubChem ID:None
Physical property data
1. Physical property data
1. Character:Those containing one molecule of crystal water are prismatic crystals with a sweet taste,100℃becomes anhydrous
2. Density (g/mL ,25/4℃): Unsure
3. Relative vapor density (g/mL,AIR=1): Unsure
4. Melting point (ºC):146℃ (anhydrous substance).
5. Boiling point (ºC,Normal pressure): Unsure
6. Boiling point (ºC,5.2kPa): Unsure
7. Refractive index: Unsure
8. Flashpoint (ºC): Unsure
9. Specific optical rotation (º): Unsure
10. Autoignition point or ignition temperature (ºC): Unsure
KPa): Unsure
16. Oil and water (octanol/Log value of water) partition coefficient: Uncertain
17. Explosion limit (%,V/V): Unsure
18. Lower explosion limit (%,V/V): Unsure
19. Solubility:Easily soluble in ethanol, benzene, ether, acetone and boiling toluene, slightly soluble in boiling water
Toxicological data
None yet
Ecological data
None yet
Molecular structure data
5. Molecular property data: 1. Molar refractive index: 67.80 2. Molar volume (m3/mol）：196.3 3. isotonic specific volume (90.2K):526.6 4. Surface Tension (dyne/cm):51.7 5. Polarizability（10-24cm3):26.87
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: 3
4. Number of rotatable chemical bonds: 3
5. Number of tautomers: 4
6. Topological molecule polar surface area 54.4
7. Number of heavy atoms: 18
8. Surface charge: 0
9. Complexity: 316
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
anguage: ZH-CN; mso-bidi-language: AR-SA”> 5. Molecular property data: 1. Molar refractive index: 67.80 2. Molar volume (m3/mol）：196.3 3. isotonic specific volume (90.2K):526.6 4. Surface Tension (dyne/cm):51.7 5. Polarizability（10-24cm3):26.87
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: 3
4. Number of rotatable chemical bonds: 3
5. Number of tautomers: 4
6. Topological molecule polar surface area 54.4
7. Number of heavy atoms: 18
8. Surface charge: 0
9. Complexity: 316
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
N-US style=”FONT-SIZE: 9pt; FONT-FAMILY: Arial”>26.87
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: 3
4. Number of rotatable chemical bonds: 3
5. Number of tautomers: 4
6. Topological molecule polar surface area 54.4
7. Number of heavy atoms: 18
8. Surface charge: 0
9. Complexity: 316
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
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