2-[4-(2-bromoethoxy)phenyl]acetonitrile

• ChemBase ID: 273596
• Molecular Formular: C10H10BrNO
• Molecular Mass: 240.0965
• Monoisotopic Mass: 238.99457595
• SMILES: N#CCc1ccc(cc1)OCCBr
• Canonical SMILES: BrCCOc1ccc(cc1)CC#N
• InChI: InChI=1S/C10H10BrNO/c11-6-8-13-10-3-1-9(2-4-10)5-7-12/h1-4H,5-6,8H2
• InChIKey: RMZNJEAQMRRYFJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(2-bromoethoxy)phenyl]acetonitrile
• IUPAC Traditional name: 2-[4-(2-bromoethoxy)phenyl]acetonitrile
• Synonyms: 2-[4-(2-bromoethoxy)phenyl]acetonitrile

Database IDs

• MDL Number: MFCD09817388
• PubChem SID: 164329506
• PubChem CID: 24689279

CALCULATED PROPERTIES

• Acid pKa: 14.228808
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.3612568
• LogD (pH = 7.4): 2.3612568
• Log P: 2.3612568
• Molar Refractivity: 55.1349 cm^3
• Polarizability: 20.91771 Å^3
• Polar Surface Area: 33.02 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 52 - 54°C
• Hydrophobicity(logP): 2.215

Product Information

• Purity: 95%