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2D Structure
Also known as: 1181267-33-3, Methyl 2-[4-(2-chloroethyl)phenyl]-2-methylpropanoate, Schembl21629639, Bs-46795, Db-101213, Cs-0104347
Molecular Formula
C13H17ClO2
Molecular Weight
240.72  g/mol
InChI Key
VZPVSMUUBFOTAV-UHFFFAOYSA-N

1 2D Structure

2D Structure

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
methyl 2-[4-(2-chloroethyl)phenyl]-2-methylpropanoate
2.1.2 InChI
InChI=1S/C13H17ClO2/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
VZPVSMUUBFOTAV-UHFFFAOYSA-N
2.1.4 Canonical SMILES
CC(C)(C1=CC=C(C=C1)CCCl)C(=O)OC
2.2 Synonyms
2.2.1 Depositor-Supplied Synonyms

1. 1181267-33-3

2. Methyl 2-[4-(2-chloroethyl)phenyl]-2-methylpropanoate

3. Schembl21629639

4. Bs-46795

5. Db-101213

6. Cs-0104347

7. E74528

8. A929623

9. 2-[4-(2-chloro-ethyl)-phenyl]-2-methyl-propionic Acid Methylester

2.3 Create Date
2015-01-12
3 Chemical and Physical Properties
Molecular Weight 240.72 g/mol
Molecular Formula C13H17ClO2
XLogP33.5
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count5
Exact Mass240.0917075 g/mol
Monoisotopic Mass240.0917075 g/mol
Topological Polar Surface Area26.3 Ų
Heavy Atom Count16
Formal Charge0
Complexity230
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1