Name: 2-METHYL-3-(TRIFLUOROMETHYL)BENZOIC ACID
SKU: 62089-35-4

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Basic Information

Molecular Structure:
CAS No.:	62089-35-4
Name:	2-METHYL-3-(TRIFLUOROMETHYL)BENZOIC ACID

Formula:	C₉H₇F₃O₂
Molecular Weight:	204.149
Synonyms:	2-Methyl-3-trifluoromethylbenzoicacid;
Density:	1.345 g/cm³
Melting Point:	106-109℃
Boiling Point:	256.8 °C at 760 mmHg
Flash Point:	109.1 °C
Hazard Symbols:	Xi
Risk Codes:	36/37/38
Safety:	26-36
PSA:	37.30000
LogP:	2.71200

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Specification

The Benzoic acid,2-methyl-3-(trifluoromethyl)- has CAS registry number 62089-35-4. This chemical's molecular formula is C₉H₇F₃O₂ and molecular weight is 204.15. What's more, its systematic name is 2-methyl-3-(trifluoromethyl)benzoic acid.

Physical properties of Benzoic acid,2-methyl-3-(trifluoromethyl)- are: (1)ACD/LogP: 3.41; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.45; (4)ACD/LogD (pH 7.4): 0.33; (5)ACD/BCF (pH 5.5): 2.53; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 18.76 ; (8)ACD/KOC (pH 7.4): 1.43; (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: 109.1 °C; (20)Enthalpy of Vaporization: 52.22 kJ/mol; (21)Boiling Point: 256.8 °C at 760 mmHg; (22)Vapour Pressure: 0.00777 mmHg at 25°C.

When you are using this chemical, please be cautious about it as the following:
It is irritating to eyes, respiratory system and skin. In case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice. When using it, you need wear suitable protective clothing.

You can still convert the following datas into molecular structure:
(1)SMILES: FC(F)(F)c1cccc(C(=O)O)c1C
(2)Std. InChI: InChI=1S/C9H7F3O2/c1-5-6(8(13)14)3-2-4-7(5)9(10,11)12/h2-4H,1H3,(H,13,14)
(3)Std. InChIKey: SSCFPSMXIDAJDT-UHFFFAOYSA-N