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