3-(2-bromoethoxy)benzonitrile

• ChemBase ID: 261056
• Molecular Formular: C9H8BrNO
• Molecular Mass: 226.06992
• Monoisotopic Mass: 224.97892588
• SMILES: N#Cc1cc(OCCBr)ccc1
• Canonical SMILES: BrCCOc1cccc(c1)C#N
• InChI: InChI=1S/C9H8BrNO/c10-4-5-12-9-3-1-2-8(6-9)7-11/h1-3,6H,4-5H2
• InChIKey: OQAYBNVLPKSUPI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-bromoethoxy)benzonitrile
• IUPAC Traditional name: 3-(2-bromoethoxy)benzonitrile
• Synonyms: 3-(2-bromoethoxy)benzonitrile

Database IDs

• MDL Number: MFCD09803017
• PubChem SID: 164316966
• PubChem CID: 17788941

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.5216558
• LogD (pH = 7.4): 2.5216558
• Log P: 2.5216558
• Molar Refractivity: 50.5696 cm^3
• Polarizability: 19.241741 Å^3
• Polar Surface Area: 33.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 36 - 38°C
• Hydrophobicity(logP): 2.551

Product Information

• Purity: 95%