2-[4-(bromomethyl)phenoxy]acetonitrile

• ChemBase ID: 270274
• Molecular Formular: C9H8BrNO
• Molecular Mass: 226.06992
• Monoisotopic Mass: 224.97892588
• SMILES: N#CCOc1ccc(cc1)CBr
• Canonical SMILES: BrCc1ccc(cc1)OCC#N
• InChI: InChI=1S/C9H8BrNO/c10-7-8-1-3-9(4-2-8)12-6-5-11/h1-4H,6-7H2
• InChIKey: OPXUFAFXIWROQU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(bromomethyl)phenoxy]acetonitrile
• IUPAC Traditional name: 2-[4-(bromomethyl)phenoxy]acetonitrile
• Synonyms: 2-[4-(bromomethyl)phenoxy]acetonitrile

Database IDs

• MDL Number: MFCD11180381
• PubChem SID: 164326184
• PubChem CID: 43141536

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.124244
• LogD (pH = 7.4): 2.124244
• Log P: 2.124244
• Molar Refractivity: 50.4355 cm^3
• Polarizability: 19.1057 Å^3
• Polar Surface Area: 33.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 74 - 76°C
• Hydrophobicity(logP): 1.828

Product Information

• Purity: 95%