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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

CAS 2170880-59-6
1 2D Structure

CAS 2170880-59-6

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

BUILDING BLOCK

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