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| CAS No.: | 19064-14-3 |
|---|---|
| Name: | RARECHEM AL BI 0212 |
| Article Data: | 7 |
| Molecular Structure: | |
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| Formula: | C9H8F2O2 |
| Molecular Weight: | 186.158 |
| Synonyms: | Ethyl 2, 6-difluorobenzoate; |
| EINECS: | 943-621-0 |
| Density: | 1.222 g/cm3 |
| Boiling Point: | 228 °C at 760 mmHg |
| Flash Point: | 89.2 °C |
| PSA: | 26.30000 |
| LogP: | 2.14150 |
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Specification
The 2, 6-Difluorobenzoic acid, ethyl ester, with the CAS registry number of 19064-14-3, is also known as Benzoic acid, 2, 6-difluoro-, ethyl ester. This chemical's molecular formula is C9H8F2O2 and molecular weight is 186.16. What's more, its IUPAC name is Ethyl 2, 6-difluorobenzoate.
Physical properties about 2, 6-Difluorobenzoic acid, ethyl ester are: (1)ACD/LogP: 2.27; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.27; (4)ACD/LogD (pH 7.4): 2.27; (5)ACD/BCF (pH 5.5): 31.18; (6)ACD/BCF (pH 7.4): 31.18; (7)ACD/KOC (pH 5.5): 408.27; (8)ACD/KOC (pH 7.4): 408.27; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 26.3 Å2; (13)Index of Refraction: 1.472; (14)Molar Refractivity: 42.64 cm3; (15)Molar Volume: 152.2 cm3; (16)Surface Tension: 33.4 dyne/cm; (17)Density: 1.222 g/cm3; (18)Flash Point: 89.2 °C; (19)Enthalpy of Vaporization: 46.46 kJ/mol; (20)Boiling Point: 228 °C at 760 mmHg; (21)Vapour Pressure: 0.075 mmHg at 25 °C.
You can still convert the following datas into molecular structure:
(1) SMILES: O=C(OCC)c1c(F)cccc1F
(2) InChI: InChI=1/C9H8F2O2/c1-2-13-9(12)8-6(10)4-3-5-7(8)11/h3-5H,2H2,1H3
(3) InChIKey: FBQKPNPHWYPJFU-UHFFFAOYAM