Basic information
- Name:
Benzoic acid,4-(trifluoromethyl)-, methyl ester
- Superlist Name:
- Methyl 4-trifluoromethylbenzoate
- CAS No.:
2967-66-0
- Molecular Structure:
- Formula:
- C9H7F3O2
- Molecular Weight:
- 204.15
- Synonyms:
- p-Toluicacid, a,a,a-trifluoro-, methyl ester (6CI,8CI);4-trifluoromethylbenzoic acid methylester;Methyl 4-(trifluoromethyl)benzoate;Methyl p-(trifluoromethyl)benzoate;methyl 4-(trifluoromethyl)benzoate;Benzoic acid, 4-(trifluoromethyl)-, methyl ester;
- Density:
- 1.269 g/cm3
- Melting Point:
- 13-14 °C(lit.)
- Boiling Point:
- 199.2 °C at 760 mmHg
- Flash Point:
- 82.2 °C
- Appearance:
- clear colorless to very pale yellow liquid
- Hazard Symbols:
Xi- Risk Codes:
- 36/37/38
- Safety Description:
- 26-37/39 Details
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Specification
The Benzoic acid,4-(trifluoromethyl)-, methyl ester, with the CAS registry number 2967-66-0, has the systematic name and IUPAC name of methyl 4-(trifluoromethyl)benzoate. It is a kind of clear colorless to very pale yellow liquid, and belongs to the following product categories: Si (Classes of Silicon Compounds); Si-(C)4 Compounds; Vinylsilanes, Allylsilanes. And the molecular formula of the chemical is C9H7F3O2.
The characteristics of Benzoic acid,4-(trifluoromethyl)-, methyl ester are as followings: (1)ACD/LogP: 3.17; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.17; (4)ACD/LogD (pH 7.4): 3.17; (5)ACD/BCF (pH 5.5): 149.94; (6)ACD/BCF (pH 7.4): 149.94; (7)ACD/KOC (pH 5.5): 1256.38; (8)ACD/KOC (pH 7.4): 1256.38; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 26.3 Å2; (13)Index of Refraction: 1.447; (14)Molar Refractivity: 43 cm3; (15)Molar Volume: 160.8 cm3; (16)Polarizability: 17.04×10-24cm3; (17)Surface Tension: 27.8 dyne/cm; (18)Density: 1.269 g/cm3; (19)Flash Point: 82.2 °C; (20)Enthalpy of Vaporization: 43.54 kJ/mol; (21)Boiling Point: 199.2 °C at 760 mmHg; (22)Vapour Pressure: 0.346 mmHg at 25°C.
Uses of Benzoic acid,4-(trifluoromethyl)-, methyl ester: It can react with 2-methyl-quinoxaline to produce 2-(2-Quinoxalyl)-1-(4-trifluoromethylphenyl)ethanone. This reaction will need reagent NaH, and the menstruum toluene. The reaction will need heating, and the yield is about 52%.
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You should be cautious while dealing with this chemical. It irritates to eyes, respiratory system and skin. Therefore, you had better take the following instructions: Wear suitable gloves and eye/face protection, and if in case of contacting with eyes, rinse immediately with plenty of water and seek medical advice.
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: FC(F)(F)c1ccc(C(=O)OC)cc1
(2)InChI: InChI=1/C9H7F3O2/c1-14-8(13)6-2-4-7(5-3-6)9(10,11)12/h2-5H,1H3
(3)InChIKey: VAZWXPJOOFSNLB-UHFFFAOYAA
