5-Bromo-2-cyanomethyl-4-methoxy-benzoic acid

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Basic information

CAS: 942935-76-4
Standard SMILES: COc1cc(CC#N)c(C(=O)O)cc1Br
InChIKey: DPLYZUOSUVPTLH-UHFFFAOYSA-N
Molecular formula: C10H8BrNO3
Average molar mass: 270.08 g/mol
Monoisotopic mass: 268.96876

Names & identifiers

Preferred name: 5-Bromo-2-cyanomethyl-4-methoxy-benzoic acid
IUPAC: 5-bromo-2-(cyanomethyl)-4-methoxybenzoic acid

Names & synonyms

942935-76-45-Bromo-2-cyanomethyl-4-methoxy-benzoic acidSCHEMBL3968748DPLYZUOSUVPTLH-UHFFFAOYSA-NDTXSID8012546065-bromo-2-(cyanomethyl)-4-methoxybenzoic acid

Database identifiers

CAS: 942935-76-4
PubChem CID: 57799864
DTXSID: DTXSID801254606

Properties

Computed structural properties

XLogP: 1.8
Topological polar surface area: 70.3 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 4
Rotatable bonds: 3
Heavy atoms: 15
Formal charge: 0
Complexity: 286

Related reactions

2 records

New reaction record

HRID 2101162As productuspto-grants-2009_08

HRID 2101163As reactantuspto-grants-2009_08

Compound notes

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