CAS No.478375-40-5,3-Bromo-5-methyl-benzoic acid methyl ester Suppliers

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Basic Information

Molecular Structure:
CAS No.:	478375-40-5
Name:	3-Bromo-5-methyl-benzoic acid methyl ester
Article Data:	6

Formula:	C₉H₉BrO₂
Molecular Weight:	229.073
Synonyms:	Methyl 3-bromo-5-methylbenzoate;
Density:	1.433 g/cm³
Boiling Point:	271.8 °C at 760 mmHg
Flash Point:	118.2 °C
PSA:	26.30000
LogP:	2.54410

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Specification

The 3-Bromo-5-methyl-benzoic acid methyl ester has CAS registry number 478375-40-5. This chemical's molecular formula is C₉H₉BrO₂ and molecular weight is 229.0706. What's more, its systematic name is Methyl 3-bromo-5-methylbenzoate.

Physical properties about 3-Bromo-5-methyl-benzoic acid methyl ester are: (1)ACD/LogP: 3.34; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.34; (4)ACD/LogD (pH 7.4): 3.34; (5)ACD/BCF (pH 5.5): 202.49; (6)ACD/BCF (pH 7.4): 202.49; (7)ACD/KOC (pH 5.5): 1557.87; (8)ACD/KOC (pH 7.4): 1557.87; (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: 1.545; (14)Molar Refractivity: 50.54 cm³; (15)Molar Volume: 159.7 cm³; (16)Polarizability: 20.03×10^-24 cm³; (17)Surface Tension: 39.3 dyne/cm; (18)Density: 1.433 g/cm³; (19)Flash Point: 118.2 °C; (20)Enthalpy of Vaporization: 51.01 kJ/mol; (21)Boiling Point: 271.8 °C at 760 mmHg; (22)Vapour Pressure: 0.0063 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: Cc1cc(cc(Br)c1)C(=O)OC
(2) InChI: InChI=1/C9H9BrO2/c1-6-3-7(9(11)12-2)5-8(10)4-6/h3-5H,1-2H3
(3) InChIKey: OAOZBFUAVJUPED-UHFFFAOYAU