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CAS No.: | 13055-63-5 |
---|---|
Name: | 2-METHYL-5-(TRIFLUOROMETHYL)BENZOIC ACID |
Article Data: | 6 |
Molecular Structure: | |
Formula: | C9H7F3O2 |
Molecular Weight: | 204.149 |
Synonyms: | 2-Methyl-5-trifluoromethylbenzoicacid; |
Density: | 1.345g/cm3 |
Melting Point: | 123-125 °C |
Boiling Point: | 261.03 °C at 760 mmHg |
Flash Point: | 111.667 °C |
Appearance: | white to light yellow crystal powder |
Hazard Symbols: | Xi |
Risk Codes: | Xi:Irritant; "> Xi:Irritant; |
Safety: | 26-37 |
PSA: | 37.30000 |
LogP: | 2.71200 |
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The Benzoic acid,2-methyl-5-(trifluoromethyl)-, with CAS registry number 13055-63-5, belongs to the following product category: Benzoic acid. It has the systematic name of 2-methyl-5-(trifluoromethyl)benzoic acid. This chemical is a kind of white to light yellow crystal powder. And the chemical formula of this chemical is C9H7F3O2.
Physical properties of Benzoic acid,2-methyl-5-(trifluoromethyl)-: (1)ACD/LogP: 3.41; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.37; (4)ACD/LogD (pH 7.4): 0.32; (5)ACD/BCF (pH 5.5): 2.11; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 15.66; (8)ACD/KOC (pH 7.4): 1.39; (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: 1.478; (14)Molar Refractivity: 42.98 cm3; (15)Molar Volume: 151.7 cm3; (16)Polarizability: 17.04×10-24cm3; (17)Surface Tension: 33.1 dyne/cm; (18)Density: 1.345 g/cm3; (19)Flash Point: 111.7 °C; (20)Enthalpy of Vaporization: 52.69 kJ/mol; (21)Boiling Point: 261 °C at 760 mmHg; (22)Vapour Pressure: 0.006 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C(O)c1cc(ccc1C)C(F)(F)F
(2)InChI: InChI=1/C9H7F3O2/c1-5-2-3-6(9(10,11)12)4-7(5)8(13)14/h2-4H,1H3,(H,13,14)
(3)InChIKey: STJUSBSLJXOSDU-UHFFFAOYAC
(4)Std. InChI: InChI=1S/C9H7F3O2/c1-5-2-3-6(9(10,11)12)4-7(5)8(13)14/h2-4H,1H3,(H,13,14)
(5)Std. InChIKey: STJUSBSLJXOSDU-UHFFFAOYSA-N