3-(4-bromophenoxy)propanenitrile

• ChemBase ID: 73927
• Molecular Formular: C9H8BrNO
• Molecular Mass: 226.06992
• Monoisotopic Mass: 224.97892588
• SMILES: O(c1ccc(cc1)Br)CCC#N
• Canonical SMILES: N#CCCOc1ccc(cc1)Br
• InChI: InChI=1S/C9H8BrNO/c10-8-2-4-9(5-3-8)12-7-1-6-11/h2-5H,1,7H2
• InChIKey: JXVPKJBXTXXLPN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-bromophenoxy)propanenitrile
• IUPAC Traditional name: 3-(4-bromophenoxy)propanenitrile
• Synonyms: 3-(4-Bromophenoxy)propanenitrile

Database IDs

• MDL Number: MFCD00634314
• PubChem SID: 162038846
• PubChem CID: 7020697

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.3572721
• LogD (pH = 7.4): 2.3572721
• Log P: 2.3572721
• Molar Refractivity: 49.9073 cm^3
• Polarizability: 19.198408 Å^3
• Polar Surface Area: 33.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 76 - 78°C
• Hydrophobicity(logP): 2.465

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95%