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104508-22-7

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Basic Information
CAS No.: 104508-22-7
Name: Benzeneacetic acid, 3-(bromomethyl)-, methyl ester
Article Data: 14
Molecular Structure:
Molecular Structure of 104508-22-7 (Benzeneacetic acid, 3-(bromomethyl)-, methyl ester)
Formula: C10H11BrO2
Molecular Weight: 243.1
Synonyms: 2-(3-(Bromomethyl)phenyl)acetic acid methyl ester;[3-(Bromomethyl)phenyl]acetic acid methyl ester;
Density: 1.416 g/cm3
Boiling Point: 289.039 °C at 760 mmHg
Flash Point: 128.607 °C
PSA: 26.30000
LogP: 2.29700
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Specification

The Methyl 2-[3-(bromomethyl)phenyl]acetate, with the CAS registry number 104508-22-7, is also known as [3-(Bromomethyl)phenyl]acetic acid methyl ester. This chemical's molecular formula is C10H11BrO2 and molecular weight is 243.10. What's more, its systematic name is Methyl [3-(bromomethyl)phenyl]acetate.

Physical properties of Methyl 2-[3-(bromomethyl)phenyl]acetate are: (1)ACD/LogP: 2.667; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.67; (4)ACD/LogD (pH 7.4): 2.67; (5)ACD/BCF (pH 5.5): 62.62; (6)ACD/BCF (pH 7.4): 62.62; (7)ACD/KOC (pH 5.5): 672.49; (8)ACD/KOC (pH 7.4): 672.49; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 26.3 Å2; (13)Index of Refraction: 1.552; (14)Molar Refractivity: 54.858 cm3; (15)Molar Volume: 171.732 cm3; (16)Polarizability: 21.747×10-24cm3; (17)Surface Tension: 42.1 dyne/cm; (18)Density: 1.416 g/cm3; (19)Flash Point: 128.607 °C; (20)Enthalpy of Vaporization: 52.832 kJ/mol; (21)Boiling Point: 289.039 °C at 760 mmHg; (22)Vapour Pressure: 0.002 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: BrCc1cccc(c1)CC(=O)OC
(2)Std. InChI: InChI=1S/C10H11BrO2/c1-13-10(12)6-8-3-2-4-9(5-8)7-11/h2-5H,6-7H2,1H3
(3)Std. InChIKey: YPHYEUAIDAUFAH-UHFFFAOYSA-N