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152849-72-4

Basic Information
CAS No.: 152849-72-4
Name: BENZOIC ACID, 5-BROMO-2,4-DIMETHYL-, METHYL ESTER
Article Data: 2
Molecular Structure:
Molecular Structure of 152849-72-4 (BENZOIC ACID, 5-BROMO-2,4-DIMETHYL-, METHYL ESTER)
Formula: C10H11BrO2
Molecular Weight: 243.1
Synonyms: 5-bromo-2,4-dimethyl-benzoic acid methyl ester;5-Brom-2,4-dimethyl-benzoesaeure-methylester;methyl 3-bromo-2,4-dimethylbenzoate;Benzoicacid,5-bromo-2,4-dimethyl-,methyl ester;
Density: 1.381 g/cm3
Melting Point: 56 °C
Boiling Point: 280.255 °C at 760 mmHg
Flash Point: 123.294 °C
PSA: 26.30000
LogP: 2.85250
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Specification

The Benzoicacid, 5-bromo-2,4-dimethyl-, methyl ester is an organic compound with the formula C10H11BrO2. Its CAS registry number is 152849-72-4. The IUPAC name of this chemical is Methyl 5-bromo-2,4-dimethylbenzoate. In addition, the molecular weight is 243.099. 

Physical properties about Benzoicacid, 5-bromo-2,4-dimethyl-, methyl ester are: (1)ACD/LogP: 3.48 ; (2)#of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 4; (4)ACD/LogD (pH 7.4): 4; (5)ACD/BCF (pH 5.5): 453; (6)ACD/BCF (pH 7.4): 453; (7)ACD/KOC (pH 5.5): 2772; (8)ACD/KOC (pH 7.4): 2772; (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: 1.541; (14)Molar Refractivity: 55.366 cm3; (15)Molar Volume: 176.061 cm3; (16)Polarizability: 21.949×10-24 cm3; (17)Surface Tension: 38.271 dyne/cm; (18)Density: 1.381 g/cm3; (19)Flash Point: 123.294 °C; (20)Enthalpy of Vaporization: 51.898 kJ/mol; (21)Boiling Point: 280.255 °C at 760 mmHg; (22)Vapour Pressure: 0.004 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: Brc1cc(c(cc1C)C)C(=O)OC
(2) InChI: InChI=1/C10H11BrO2/c1-6-4-7(2)9(11)5-8(6)10(12)13-3/h4-5H,1-3H3
(3) InChIKey: DVWSCROTFQAIEU-UHFFFAOYAI