CAS No.178748-05-5,2-FLUORO-3-(TRIFLUOROMETHYL)PHENYLACETIC ACID Suppliers

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Basic Information

Molecular Structure:
CAS No.:	178748-05-5
Name:	2-FLUORO-3-(TRIFLUOROMETHYL)PHENYLACETIC ACID
Article Data:	4

Formula:	C₉H₆F₄O₂
Molecular Weight:	222.139
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)-;
EINECS:	200-258-5
Density:	1.437 g/cm³
Melting Point:	113-116 °C(lit.)
Boiling Point:	258.333 °C at 760 mmHg
Flash Point:	110.036 °C
Hazard Symbols:	Xi
Risk Codes:	36/37/38
Safety:	26-36
PSA:	37.30000
LogP:	2.47160

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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