Benzoic acid,2-fluoro-3-(trifluoromethyl)-, methyl ester supplier

Name
2-FLUORO-3-(TRIFLUOROMETHYL)PHENYLACETIC ACID
EINECS 200-258-5
CAS No. 178748-05-5
Article Data4
CAS DataBase
Density 1.437 g/cm³
Solubility
Melting Point 113-116 °C(lit.)
Formula C₉H₆F₄O₂
Boiling Point 258.333 °C at 760 mmHg
Molecular Weight 222.139
Flash Point 110.036 °C
Transport Information
Appearance
Safety 26-36
Risk Codes 36/37/38
Molecular Structure
Hazard Symbols Xi
Synonyms 2-Fluoro-3-trifluoromethylbenzoicacid methyl ester;2-[2-fluoro-3-(trifluoromethyl)phenyl]acetic acid;2-Fluoro-3-(trifluoromethyl)benzeneacetic acid;2-Fluoro-3-(trifluoromethyl)phenylacetic acid;Benzeneacetic acid, 2-fluoro-3-(trifluoromethyl)-;
PSA 37.30000
LogP 2.47160

Benzoic acid,2-fluoro-3-(trifluoromethyl)-, methyl ester Specification

The Benzoic acid,2-fluoro-3-(trifluoromethyl)-, methyl ester, with the CAS registry number 178748-05-5, has the systematic name and IUPAC name of 2-[2-fluoro-3-(trifluoromethyl)phenyl]acetic acid. And the molecular formula of the chemical is C₉H₆F₄O₂.

The characteristics of Benzoic acid,2-fluoro-3-(trifluoromethyl)-, methyl ester are as followings: (1)ACD/LogP: 2.78; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.14; (4)ACD/LogD (pH 7.4): ; (5)ACD/BCF (pH 5.5): 1.744; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 17.675; (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: 1.46; (14)Molar Refractivity: 42.34 cm³; (15)Molar Volume: 154.597 cm³; (16)Polarizability: 16.785×10^-24cm³; (17)Surface Tension: 32.809 dyne/cm; (18)Density: 1.437 g/cm³; (19)Flash Point: 110.036 °C; (20)Enthalpy of Vaporization: 52.397 kJ/mol; (21)Boiling Point: 258.333 °C at 760 mmHg; (22)Vapour Pressure: 0.007 mmHg at 25°C.

You should be cautious while dealing with this chemical. It irritates to eyes, respiratory system and skin. Therefore, you had better take the following instructions: Wear suitable protective clothing, and if in case of contacting with eyes, rinse immediately with plenty of water and seek medical advice.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: c1cc(c(c(c1)C(F)(F)F)F)CC(=O)O
(2)InChI: InChI=1/C9H6F4O2/c10-8-5(4-7(14)15)2-1-3-6(8)9(11,12)13/h1-3H,4H2,(H,14,15)
(3)InChIKey: IZXLNEHPKQVCAE-UHFFFAOYAK

Product Name

2-FLUORO-3-(TRIFLUOROMETHYL)PHENYLACETIC ACID

Benzoic acid,2-fluoro-3-(trifluoromethyl)-, methyl ester Specification

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