3-(3-bromopropoxy)benzonitrile

• ChemBase ID: 239182
• Molecular Formular: C10H10BrNO
• Molecular Mass: 240.0965
• Monoisotopic Mass: 238.99457595
• SMILES: N#Cc1cc(OCCCBr)ccc1
• Canonical SMILES: BrCCCOc1cccc(c1)C#N
• InChI: InChI=1S/C10H10BrNO/c11-5-2-6-13-10-4-1-3-9(7-10)8-12/h1,3-4,7H,2,5-6H2
• InChIKey: NHGUNSYBMXCWLV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06656203
• PubChem SID: 164295092
• PubChem CID: 10243350

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: 21.055153 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%