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 Formula	C₁₄H₁₁BrO₃
Molecular Weight	307.14 g/mol
XLogP3	4
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	4
Exact Mass	305.98916 g/mol
Monoisotopic Mass	305.98916 g/mol
Topological Polar Surface Area	35.5 Å²
Heavy Atom Count	18
Formal Charge	0
Complexity	276
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

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