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| CAS No.: | 865451-00-9 |
|---|---|
| Name: | 4-CHLORO-3-FLUOROPHENYLACETIC ACID |
| Molecular Structure: | |
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|
|
| Formula: | C8H6ClFO2 |
| Molecular Weight: | 188.586 |
| Synonyms: | 4-Chloro-3-fluorophenylacetate; |
| Density: | 1.417 g/cm3 |
| Boiling Point: | 293.1 °C at 760 mmHg |
| Flash Point: | 131.1 °C |
| Hazard Symbols: |
 Xi
|
| Risk Codes: | Xi:; ">  Xi:; |
| PSA: | 37.30000 |
| LogP: | 2.10620 |
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Specification
The Phenol,4-chloro-3-fluoro-, acetate (9CI), with CAS registry number 865451-00-9, has the systematic name of (4-chloro-3-fluorophenyl)acetic acid. Besides this, it is also called benzeneacetic acid, 4-chloro-3-fluoro-. And the chemical formula of this chemical is C8H6ClFO2.
Physical properties of Phenol,4-chloro-3-fluoro-, acetate (9CI): (1)ACD/LogP: 2.26; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.72; (4)ACD/BCF (pH 5.5): 1; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 11.58; (7)ACD/KOC (pH 7.4): 1; (8)#H bond acceptors: 2; (9)#H bond donors: 1; (10)#Freely Rotating Bonds: 2; (11)Polar Surface Area: 26.3 Å2; (12)Index of Refraction: 1.548; (13)Molar Refractivity: 42.25 cm3; (14)Molar Volume: 133 cm3; (15)Polarizability: 16.75×10-24cm3; (16)Surface Tension: 47.1 dyne/cm; (17)Density: 1.417 g/cm3; (18)Flash Point: 131.1 °C; (19)Enthalpy of Vaporization: 56.25 kJ/mol; (20)Boiling Point: 293.1 °C at 760 mmHg; (21)Vapour Pressure: 0.000804 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: Fc1cc(ccc1Cl)CC(=O)O
(2)InChI: InChI=1/C8H6ClFO2/c9-6-2-1-5(3-7(6)10)4-8(11)12/h1-3H,4H2,(H,11,12)
(3)InChIKey: QIYNMJFDEWFEKJ-UHFFFAOYAL
(4)Std. InChI: InChI=1S/C8H6ClFO2/c9-6-2-1-5(3-7(6)10)4-8(11)12/h1-3H,4H2,(H,11,12)
(5)Std. InChIKey: QIYNMJFDEWFEKJ-UHFFFAOYSA-N