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CAS No.: | 23228-45-7 |
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Name: | 2-Chloro-4-trifluoromethylbenzoic acid |
Article Data: | 3 |
Molecular Structure: | |
Formula: | C8H4ClF3O2 |
Molecular Weight: | 224.567 |
Synonyms: | p-Toluicacid, 2-chloro-a,a,a-trifluoro- (8CI);2-Chloro-4-trifluoromethylbenzoicacid;2-Chloro-4-(trifluoromethyl)benzoic acid; |
Density: | 1.523 g/cm3 |
Melting Point: | 114-117℃ |
Boiling Point: | 255.045 °C at 760 mmHg |
Flash Point: | 108.048 °C |
PSA: | 37.30000 |
LogP: | 3.05700 |
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The 2-Chloro-4-trifluoromethylbenzoic acid, with the CAS registry number 23228-45-7, is also called Benzoic acid, 2-chloro-4-(trifluoromethyl)-. 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 2-Chloro-4-trifluoromethylbenzoic acid are as followings: (1)ACD/LogP: 3.26; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1; (4)ACD/LogD (pH 7.4): 0; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 2; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 37.3 Å2; (13)Index of Refraction: 1.496; (14)Molar Refractivity: 43.058 cm3; (15)Molar Volume: 147.424 cm3; (16)Polarizability: 17.069×10-24cm3; (17)Surface Tension: 36.547 dyne/cm; (18)Density: 1.523 g/cm3; (19)Flash Point: 108.048 °C; (20)Enthalpy of Vaporization: 52.036 kJ/mol; (21)Boiling Point: 255.045 °C at 760 mmHg; (22)Vapour Pressure: 0.009 mmHg at 25°C.
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=C(O)c1ccc(cc1Cl)C(F)(F)F
(2)InChI: InChI=1/C8H4ClF3O2/c9-6-3-4(8(10,11)12)1-2-5(6)7(13)14/h1-3H,(H,13,14)
(3)InChIKey: DTIJZEUKFYGSEC-UHFFFAOYAI