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| CAS No.: | 1737-36-6 |
|---|---|
| Name: | 4-CHLORO-3-(TRIFLUOROMETHYL)BENZOIC ACID |
| Article Data: | 3 |
| Molecular Structure: | |
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| Formula: | C8H4ClF3O2 |
| Molecular Weight: | 224.567 |
| 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; |
| Density: | 1.523 g/cm3 |
| Melting Point: | 163-165 °C |
| Boiling Point: | 289.939 °C at 760 mmHg |
| Flash Point: | 129.151 °C |
| Solubility: | Slightly soluble in water at 25°C 0.039 g/L. |
| Hazard Symbols: |
 Xi
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| Risk Codes: | 36/37/38 |
| Safety: | 26-36 |
| PSA: | 37.30000 |
| LogP: | 3.05700 |
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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