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Benzoic acid,4-methyl-2-(trifluoromethyl)-

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Name

Benzoic acid,4-methyl-2-(trifluoromethyl)-

EINECS N/A
CAS No. 120985-64-0 Density 1.345 g/cm3
PSA 37.30000 LogP 2.71200
Solubility Insoluble in water. Melting Point 140-141 °C(Solv: hexane (110-54-3))
Formula C9H7F3O2 Boiling Point 263.9 °C at 760 mmHg
Molecular Weight 204.149 Flash Point 113.4 °C
Transport Information N/A Appearance N/A
Safety 26-36/37/39 Risk Codes 36/37/38
Molecular Structure Molecular Structure of 120985-64-0 (4-METHYL-2-(TRIFLUOROMETHYL)BENZOIC ACID) Hazard Symbols IrritantXi
Synonyms

4-Methyl-2-(trifluoromethyl)benzoic acid;2-Trifluoromethy-4-methybenzoic acid;

Article Data 2

Benzoic acid,4-methyl-2-(trifluoromethyl)- 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: 17.04×10-24 cm3; (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

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