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4-Chloro-3-(trifluoromethyl)benzoic acid

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Name

4-Chloro-3-(trifluoromethyl)benzoic acid

EINECS N/A
CAS No. 1737-36-6 Density 1.523 g/cm3
PSA 37.30000 LogP 3.05700
Solubility Slightly soluble in water at 25°C 0.039 g/L. Melting Point 163-165 °C
Formula C8H4ClF3O2 Boiling Point 289.939 °C at 760 mmHg
Molecular Weight 224.567 Flash Point 129.151 °C
Transport Information N/A Appearance N/A
Safety 26-36 Risk Codes 36/37/38
Molecular Structure Molecular Structure of 1737-36-6 (4-CHLORO-3-(TRIFLUOROMETHYL)BENZOIC ACID) Hazard Symbols IrritantXi
Synonyms

m-Toluicacid, 4-chloro-a,a,a-trifluoro- (7CI,8CI);4-Chloro-a,a,a-trifluoro-m-toluic acid;4-chloro-3-(trifluoromethyl)benzoic acid;4-Chloro-α,α,α-trifluoro-m-toluic acid;Benzoic acid, 4-chloro-3-(trifluoromethyl)-;QVR DG CXFFF;

Article Data 3

4-Chloro-3-(trifluoromethyl)benzoic acid Specification

The Benzoic acid,4-chloro-3-(trifluoromethyl)-, with the CAS registry number 1737-36-6, has the systematic name of 4-chloro-3-(trifluoromethyl)benzoic acid. It is a kind of organics, and should be stored in the dry and cool environment. And the molecular formula of the chemical is C8H4ClF3O2.

The characteristics of Benzoic acid,4-chloro-3-(trifluoromethyl)- are as followings: (1)ACD/LogP: 3.85; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.91; (4)ACD/LogD (pH 7.4): 0.77; (5)ACD/BCF (pH 5.5): 5.71; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 34.13; (8)ACD/KOC (pH 7.4): 2.49; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 26.3 Å2; (13)Index of Refraction: 1.495; (14)Molar Refractivity: 43.05 cm3; (15)Molar Volume: 147.4 cm3; (16)Polarizability: 17.06×10-24cm3; (17)Surface Tension: 36.5 dyne/cm; (18)Density: 1.523 g/cm3; (19)Flash Point: 129.2 °C; (20)Enthalpy of Vaporization: 55.9 kJ/mol; (21)Boiling Point: 289.9 °C at 760 mmHg; (22)Vapour Pressure: 0.000984 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: FC(F)(F)c1cc(ccc1Cl)C(=O)O
(2)InChI: InChI=1/C8H4ClF3O2/c9-6-2-1-4(7(13)14)3-5(6)8(10,11)12/h1-3H,(H,13,14)
(3)InChIKey: PPHHAZOVVZBSCM-UHFFFAOYAS

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