4-(2-bromophenoxy)butanenitrile

• ChemBase ID: 259166
• Molecular Formular: C10H10BrNO
• Molecular Mass: 240.0965
• Monoisotopic Mass: 238.99457595
• SMILES: N#CCCCOc1c(Br)cccc1
• Canonical SMILES: N#CCCCOc1ccccc1Br
• InChI: InChI=1S/C10H10BrNO/c11-9-5-1-2-6-10(9)13-8-4-3-7-12/h1-2,5-6H,3-4,8H2
• InChIKey: ZDSRGOVTHDLWBJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-bromophenoxy)butanenitrile
• IUPAC Traditional name: 4-(2-bromophenoxy)butanenitrile
• Synonyms: 4-(2-bromophenoxy)butanenitrile

Database IDs

• MDL Number: MFCD09932003
• PubChem SID: 164315076
• PubChem CID: 24693579

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.6459334
• LogD (pH = 7.4): 2.6459334
• Log P: 2.6459334
• Molar Refractivity: 54.6623 cm^3
• Polarizability: 21.019754 Å^3
• Polar Surface Area: 33.02 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.651

Product Information

• Purity: 95%