CAS No.120985-64-0,4-METHYL-2-(TRIFLUOROMETHYL)BENZOIC ACID Suppliers

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Basic Information

Molecular Structure:
CAS No.:	120985-64-0
Name:	4-METHYL-2-(TRIFLUOROMETHYL)BENZOIC ACID
Article Data:	2

Formula:	C₉H₇F₃O₂
Molecular Weight:	204.149
Synonyms:	4-Methyl-2-(trifluoromethyl)benzoic acid;2-Trifluoromethy-4-methybenzoic acid;
Density:	1.345 g/cm³
Melting Point:	140-141 °C(Solv: hexane (110-54-3))
Boiling Point:	263.9 °C at 760 mmHg
Flash Point:	113.4 °C
Solubility:	Insoluble in water.
Hazard Symbols:	Xi
Risk Codes:	36/37/38
Safety:	26-36/37/39
PSA:	37.30000
LogP:	2.71200

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Specification

The Benzoic acid,4-methyl-2-(trifluoromethyl)-, with the CAS registry number 120985-64-0, is also known as 2-Trifluoromethy-4-methybenzoic acid. This chemical's molecular formula is C₉H₇F₃O₂ and molecular weight is 204.15. What's more, its systematic name is 4-Methyl-2-(trifluoromethyl)benzoic acid.

Physical properties of Benzoic acid,4-methyl-2-(trifluoromethyl)- are: (1)ACD/LogP: 3.33; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.26; (4)ACD/LogD (pH 7.4): 0.23; (5)ACD/BCF (pH 5.5): 1.72; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 13.29; (8)ACD/KOC (pH 7.4): 1.24; (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: 113.4 °C; (20)Enthalpy of Vaporization: 53.01 kJ/mol; (21)Boiling Point: 263.9 °C at 760 mmHg; (22)Vapour Pressure: 0.00503 mmHg at 25°C.

Preparation: this chemical can be prepared by 1-carboxy-2-trifluoromethyl-4-methyl-4,5-dibromo-1-cyclohexene at the ambient temperature. This reaction will need reagent NaOH and solvent H₂O with the reaction time of 5 hours. The yield is about 45%.

Benzoic acid,4-methyl-2-(trifluoromethyl)- can be prepared by 1-carboxy-2-trifluoromethyl-4-methyl-4,5-dibromo-1-cyclohexene at the ambient temperature

Uses of Benzoic acid,4-methyl-, methyl ester: it can be used to produce trifluoromethylterephthalic acid by heating. It will need reagents NaOH, KMnO₄ and solvent H₂O with the reaction time of 2 hours. The yield is about 92%.

Benzoic acid,4-methyl-, methyl ester can be used to produce trifluoromethylterephthalic acid by heating

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, gloves and eye/face protection.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CC1=CC(=C(C=C1)C(=O)O)C(F)(F)F
(2)InChI: InChI=1S/C9H7F3O2/c1-5-2-3-6(8(13)14)7(4-5)9(10,11)12/h2-4H,1H3,(H,13,14)
(3)InChIKey: PHJOGJTZXVBKJO-UHFFFAOYSA-N