2-(4-bromophenoxy)acetonitrile

• ChemBase ID: 87345
• Molecular Formular: C8H6BrNO
• Molecular Mass: 212.04334
• Monoisotopic Mass: 210.96327582
• SMILES: Brc1ccc(cc1)OCC#N
• Canonical SMILES: N#CCOc1ccc(cc1)Br
• InChI: InChI=1S/C8H6BrNO/c9-7-1-3-8(4-2-7)11-6-5-10/h1-4H,6H2
• InChIKey: PMDDXFGYBKIPKR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-bromophenoxy)acetonitrile
• IUPAC Traditional name: 2-(4-bromophenoxy)acetonitrile
• Synonyms: 1-Bromo-4-(cyanomethoxy)benzene; (4-Bromophenoxy)acetonitrile; 4-Bromophenoxyacetonitrile; 4-溴苯氧基乙腈

Database IDs

• CAS Number: 39489-67-3
• MDL Number: MFCD00464958
• PubChem SID: 162074451
• PubChem CID: 598823

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: 17.388794 Å^3
• Polar Surface Area: 33.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Toxic/Harmful
• 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: 97%