Please Wait
Applying Filters...
Menu
Xls
2D Structure
Also known as: 2170880-59-6, Schembl21125336, Methyl 2-bromo-4-phenoxybenzoate
Molecular Formula
C14H11BrO3
Molecular Weight
307.14  g/mol
InChI Key
KRVLUHVEHIOJFK-UHFFFAOYSA-N

1 2D Structure

2D Structure

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
methyl 2-bromo-4-phenoxybenzoate
2.1.2 InChI
InChI=1S/C14H11BrO3/c1-17-14(16)12-8-7-11(9-13(12)15)18-10-5-3-2-4-6-10/h2-9H,1H3
2.1.3 InChI Key
KRVLUHVEHIOJFK-UHFFFAOYSA-N
2.1.4 Canonical SMILES
COC(=O)C1=C(C=C(C=C1)OC2=CC=CC=C2)Br
2.2 Synonyms
2.2.1 Depositor-Supplied Synonyms

1. 2170880-59-6

2. Schembl21125336

3. Methyl 2-bromo-4-phenoxybenzoate

2.3 Create Date
2019-07-20
3 Chemical and Physical Properties
Molecular Weight 307.14 g/mol
Molecular Formula C14H11BrO3
XLogP34
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count4
Exact Mass305.98916 g/mol
Monoisotopic Mass305.98916 g/mol
Topological Polar Surface Area35.5 Ų
Heavy Atom Count18
Formal Charge0
Complexity276
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1