1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

methyl 2-[4-(2-bromoethyl)phenyl]-2-methylpropanoate

2.1.2 InChI

InChI=1S/C13H17BrO2/c1-13(2,12(15)16-3)11-6-4-10(5-7-11)8-9-14/h4-7H,8-9H2,1-3H3

2.1.3 InChI Key

CITQCLGXCGVKKE-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CC(C)(C1=CC=C(C=C1)CCBr)C(=O)OC

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. Akos025296057

2. 1394117-23-7

3. Db-091633

4. A1-49113

2.3 Create Date

2013-05-22

3 Chemical and Physical Properties

Molecular Formula	C₁₃H₁₇BrO₂
Molecular Weight	285.18 g/mol
XLogP3	3.7
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	5
Exact Mass	284.04119 g/mol
Monoisotopic Mass	284.04119 g/mol
Topological Polar Surface Area	26.3 Å²
Heavy Atom Count	16
Formal Charge	0
Complexity	230
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

CAS 1394117-23-7