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| CAS No.: | 148893-72-5 |
|---|---|
| Name: | Methyl4-chloro-2-fluoroBenzoate |
| Article Data: | 4 |
| Molecular Structure: | |
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|
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| Formula: | C8H6ClFO2 |
| Molecular Weight: | 188.586 |
| Synonyms: | Methyl 2-fluoro-4-chlorobenzoate;Methyl 4-chloro-2-fluorobenzoate;4-Chloro-2-fluorobenzoic acid methyl ester; |
| Density: | 1.314 g/cm3 |
| Boiling Point: | 228.4 °C at 760 mmHg |
| Flash Point: | 96.1 °C |
| Hazard Symbols: |
 Xi
|
| Risk Codes: | Xi:; ">  Xi:; |
| PSA: | 26.30000 |
| LogP: | 2.26570 |
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Specification
The Benzoic acid,4-chloro-2-fluoro-, methyl ester, with the CAS registry number 148893-72-5, is also known as Methyl 2-fluoro-4-chlorobenzoate. This chemical's molecular formula is C8H6ClFO2 and molecular weight is 188.58. What's more, its systematic name is Methyl 4-chloro-2-fluorobenzoate and it belongs to the product categories of Blocks; Carboxes.
Physical properties of Benzoic acid,4-chloro-2-fluoro-, methyl ester are: (1)ACD/LogP: 2.07; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.07; (4)ACD/LogD (pH 7.4): 2.07; (5)ACD/BCF (pH 5.5): 22.1; (6)ACD/BCF (pH 7.4): 22.1; (7)ACD/KOC (pH 5.5): 319.09; (8)ACD/KOC (pH 7.4): 319.09; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 26.3 Å2; (13)Index of Refraction: 1.51; (14)Molar Refractivity: 42.91 cm3; (15)Molar Volume: 143.4 cm3; (16)Polarizability: 17.01×10-24 cm3; (17)Surface Tension: 37.5 dyne/cm; (18)Density: 1.314 g/cm3; (19)Flash Point: 96.1 °C; (20)Enthalpy of Vaporization: 46.5 kJ/mol; (21)Boiling Point: 228.4 °C at 760 mmHg; (22)Vapour Pressure: 0.0736 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)Canonical SMILES: COC(=O)C1=C(C=C(C=C1)Cl)F
(2)InChI: InChI=1S/C8H6ClFO2/c1-12-8(11)6-3-2-5(9)4-7(6)10/h2-4H,1H3
(3)InChIKey: FBSXNLLHWUMFEW-UHFFFAOYSA-N