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| CAS No.: | 144267-96-9 |
|---|---|
| Name: | ETHYL 3,4-DIFLUOROBENZOATE |
| Article Data: | 5 |
| Molecular Structure: | |
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|
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| Formula: | C9H8F2O2 |
| Molecular Weight: | 186.158 |
| Synonyms: | 3,4-Difluorobenzoicacid ethyl ester;Ethyl 3,4-difluorobenzoate; |
| Density: | 1.223 g/cm3 |
| Boiling Point: | 223.408 °C at 760 mmHg |
| Flash Point: | 86.556 °C |
| Hazard Symbols: |
 Xi, F
|
| Risk Codes: | Xi:Irritant; ">  Xi:Irritant; |
| PSA: | 26.30000 |
| LogP: | 2.14150 |
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Specification
The Ethyl 3,4-difluorobenzoate with the CAS number 144267-96-9 is also called Benzoic acid,3,4-difluoro-, ethyl ester. Its molecular formula is C9H8F2O2. The chemical belongs to the following product categories: (1)Aromatic Esters; (2)Benzoic acid; (3)Acids & Esters; (4)Fluorine Compounds.
The properties of the chemical are: (1)ACD/LogP: 2.97; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.97; (4)ACD/LogD (pH 7.4): 2.97; (5)ACD/BCF (pH 5.5): 106.79; (6)ACD/BCF (pH 7.4): 106.79; (7)ACD/KOC (pH 5.5): 985.42; (8)ACD/KOC (pH 7.4): 985.42; (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)Polarizability: 16.9×10-24cm3; (17)Surface Tension: 33.4 dyne/cm; (18)Enthalpy of Vaporization: 45.99 kJ/mol; (19)Vapour Pressure: 0.0964 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: Fc1ccc(C(=O)OCC)cc1F
(2)InChI: InChI=1/C9H8F2O2/c1-2-13-9(12)6-3-4-7(10)8(11)5-6/h3-5H,2H2,1H3
(3)InChIKey: NKIWNSXGZXESSM-UHFFFAOYAU