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| CAS No.: | 55805-21-5 |
|---|---|
| Name: | 4-(Difluoromethyl)benzoic acid |
| Article Data: | 12 |
| Molecular Structure: | |
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| Formula: | C8H6F2O2 |
| Molecular Weight: | 172.131 |
| Synonyms: | Benzoic acid, 4-(difluoromethyl)-; |
| Density: | 1.324 g/cm3 |
| Melting Point: | 203-205 °C |
| Boiling Point: | 271.6 °C at 760 mmHg |
| Flash Point: | 118.1 °C |
| Hazard Symbols: |
 Xi
|
| PSA: | 37.30000 |
| LogP: | 2.32240 |
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- Total:12 Page 1 of 1 1
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Specification
The 4-(Difluoromethyl)benzoic acid, with the CAS registry number 55805-21-5, is also known as Benzoic acid, 4-(difluoromethyl)-. This chemical's molecular formula is C8H6F2O2 and molecular weight is 172.13. What's more, its IUPAC name and systematic name are the same which is called 4-(Difluoromethyl)benzoic acid. This chemicals may cause inflammation to the skin or other mucous membranes.
Physical properties about 4-(Difluoromethyl)benzoic acid: (1)ACD/LogP: 2.27; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.65; (4)ACD/LogD (pH 7.4): ; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 9.88; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 37.3 Å2; (13)Index of Refraction: 1.503; (14)Molar Refractivity: 38.42 cm3; (15)Molar Volume: 129.9 cm3; (16)Surface Tension: 38.6 dyne/cm; (17)Density: 1.324 g/cm3; (18)Flash Point: 118.1 °C; (19)Enthalpy of Vaporization: 53.86 kJ/mol; (20)Boiling Point: 271.6 °C at 760 mmHg; (21)Vapour Pressure: 0.00312 mmHg at 25 °C; (22)Melting point: 203-205 °C.
You can still convert the following datas into molecular structure:
(1) SMILES: FC(F)c1ccc(cc1)C(O)=O
(2) InChI: InChI=1/C8H6F2O2/c9-7(10)5-1-3-6(4-2-5)8(11)12/h1-4,7H,(H,11,12)
(3) InChIKey: AVYXJQFZBUXNHB-UHFFFAOYAB