4-(3-bromopropoxy)benzonitrile

• ChemBase ID: 273377
• Molecular Formular: C10H10BrNO
• Molecular Mass: 240.0965
• Monoisotopic Mass: 238.99457595
• SMILES: N#Cc1ccc(cc1)OCCCBr
• Canonical SMILES: BrCCCOc1ccc(cc1)C#N
• InChI: InChI=1S/C10H10BrNO/c11-6-1-7-13-10-4-2-9(8-12)3-5-10/h2-5H,1,6-7H2
• InChIKey: ZIUYNDUOFPXUOD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-bromopropoxy)benzonitrile
• IUPAC Traditional name: 4-(3-bromopropoxy)benzonitrile
• Synonyms: 4-(3-bromopropoxy)benzonitrile

Database IDs

• MDL Number: MFCD11102045
• PubChem SID: 164329287
• PubChem CID: 10879224

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.5816157
• LogD (pH = 7.4): 2.5816157
• Log P: 2.5816157
• Molar Refractivity: 55.435 cm^3
• Polarizability: 21.054415 Å^3
• Polar Surface Area: 33.02 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.88

Product Information

• Purity: 95%