2-(2-bromophenoxy)acetonitrile

• ChemBase ID: 295545
• Molecular Formular: C8H6BrNO
• Molecular Mass: 212.04334
• Monoisotopic Mass: 210.96327582
• SMILES: c1ccc(c(c1)OCC#N)Br
• Canonical SMILES: N#CCOc1ccccc1Br
• InChI: InChI=1S/C8H6BrNO/c9-7-3-1-2-4-8(7)11-6-5-10/h1-4H,6H2
• InChIKey: VNMBGABMQPZLCO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-bromophenoxy)acetonitrile
• IUPAC Traditional name: 2-(2-bromophenoxy)acetonitrile
• Synonyms: 2-Bromophenoxyacetonitrile; 2-溴苯氧基乙腈

Database IDs

• CAS Number: 90004-90-3
• MDL Number: MFCD00798567
• PubChem SID: 180681076
• PubChem CID: 2734208

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.1202593
• LogD (pH = 7.4): 2.1202593
• Log P: 2.1202593
• Molar Refractivity: 45.2079 cm^3
• Polarizability: 17.395887 Å^3
• Polar Surface Area: 33.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 47-51°C

Safety Information

• European Hazard Symbols: X
• UN Number: UN3439
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 9-26-36/37
• TSCA Listed: 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H331-H302-H312-H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 99%