CAS No.107317-58-8,Methyl 4-Bromo-3-(Trifluoromethyl)benzoate Suppliers

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Basic Information

Molecular Structure:
CAS No.:	107317-58-8
Name:	Methyl 4-Bromo-3-(Trifluoromethyl)benzoate
Article Data:	14

Formula:	C₉H₆BrF₃O₂
Molecular Weight:	283.045
Synonyms:	Methyl 4-bromo-α,α,α-trifluoro-m-toluate;
Density:	1.598 g/cm³
Boiling Point:	274 °C at 760 mmHg
Flash Point:	119.5 °C
Appearance:	white crystal powder
PSA:	26.30000
LogP:	3.25450

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Specification

The Benzoic acid,4-bromo-3-(trifluoromethyl)-, methyl ester with CAS registry number of 107317-58-8 is also known as Methyl 4-bromo-α,α,α-trifluoro-m-toluate. The systematic name is Methyl 4-bromo-3-(trifluoromethyl)benzoate. In addition, the formula is C₉H₆BrF₃O₂ and the molecular weight is 283.04.

Physical properties about Benzoic acid,4-bromo-3-(trifluoromethyl)-, methyl ester are: (1)ACD/LogP: 3.89; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.89; (4)ACD/LogD (pH 7.4): 3.89; (5)ACD/BCF (pH 5.5): 533.19; (6)ACD/BCF (pH 7.4): 533.19; (7)ACD/KOC (pH 5.5): 3115.34; (8)ACD/KOC (pH 7.4): 3115.34; (9)#H bond acceptors: 2; (10)#Freely Rotating Bonds: 2; (11)Index of Refraction: 1.484; (12)Molar Refractivity: 50.69 cm³; (13)Molar Volume: 177 cm³; (14)Surface Tension: 31.6 dyne/cm; (15)Density: 1.598 g/cm³; (16)Flash Point: 119.5 °C; (17)Enthalpy of Vaporization: 51.24 kJ/mol; (18)Boiling Point: 274 °C at 760 mmHg; (19)Vapour Pressure: 0.00555 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
1. SMILES:FC(F)(F)c1cc(ccc1Br)C(=O)OC
2. InChI:InChI=1/C9H6BrF3O2/c1-15-8(14)5-2-3-7(10)6(4-5)9(11,12)13/h2-4H,1H3
3. InChIKey:DTVRLJMSCKUEEN-UHFFFAOYAO
4. Std. InChI:InChI=1S/C9H6BrF3O2/c1-15-8(14)5-2-3-7(10)6(4-5)9(11,12)13/h2-4H,1H3
5. Std. InChIKey:DTVRLJMSCKUEEN-UHFFFAOYSA-N