Basic information
- Name:
Benzoic acid, 4-bromo-2-methyl-, methyl ester
- Superlist Name:
- Methyl 4-bromo-2-methylbenzoate
- CAS No.:
99548-55-7
- Molecular Structure:
- Formula:
- C9H9BrO2
- Molecular Weight:
- 229.07
- Synonyms:
- o-Toluic acid, 4-bromo-, methyl ester (6CI);4-Bromo-2-methylbenzoic acid methyl ester;Methyl 4-bromo-o-toluate;
- Density:
- 1.434 g/cm3
- Boiling Point:
- 273.627 °C at 760 mmHg
- Flash Point:
- 119.286 °C
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Specification
The Methyl 4-bromo-2-methylbenzoate, with the CAS registry number 99548-55-7, is also known as Benzoic acid, 4-bromo-2-methyl-, methyl ester. This chemical's molecular formula is C9H9BrO2 and molecular weight is 229.07. Its systematic name is called methyl 4-bromo-2-methylbenzoate.
Physical properties of Methyl 4-bromo-2-methylbenzoate: (1)ACD/LogP: 3.29; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3; (4)ACD/LogD (pH 7.4): 3; (5)ACD/BCF (pH 5.5): 229; (6)ACD/BCF (pH 7.4): 229; (7)ACD/KOC (pH 5.5): 1701; (8)ACD/KOC (pH 7.4): 1701; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Index of Refraction: 1.545; (13)Molar Refractivity: 50.541 cm3; (14)Molar Volume: 159.786 cm3; (15)Surface Tension: 39.376 dyne/cm; (16)Density: 1.434 g/cm3; (17)Flash Point: 119.286 °C; (18)Enthalpy of Vaporization: 51.198 kJ/mol; (19)Boiling Point: 273.627 °C at 760 mmHg; (20)Vapour Pressure: 0.006 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C(OC)c1ccc(Br)cc1C
(2)InChI: InChI=1/C9H9BrO2/c1-6-5-7(10)3-4-8(6)9(11)12-2/h3-5H,1-2H3
(3)InChIKey: CYEXEOXALMJXDI-UHFFFAOYAV