2-[(4-bromophenyl)methyl]-3-hydroxypropanenitrile

• ChemBase ID: 247573
• Molecular Formular: C10H10BrNO
• Molecular Mass: 240.0965
• Monoisotopic Mass: 238.99457595
• SMILES: N#CC(Cc1ccc(Br)cc1)CO
• Canonical SMILES: OCC(Cc1ccc(cc1)Br)C#N
• InChI: InChI=1S/C10H10BrNO/c11-10-3-1-8(2-4-10)5-9(6-12)7-13/h1-4,9,13H,5,7H2
• InChIKey: MRTRLRJFEAWKDS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4-bromophenyl)methyl]-3-hydroxypropanenitrile
• IUPAC Traditional name: 2-[(4-bromophenyl)methyl]-3-hydroxypropanenitrile
• Synonyms: 2-[(4-bromophenyl)methyl]-3-hydroxypropanenitrile

Database IDs

• MDL Number: MFCD18294381
• PubChem SID: 164303483
• PubChem CID: 63215127

CALCULATED PROPERTIES

• Acid pKa: 14.733305
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.1444793
• LogD (pH = 7.4): 2.1444793
• Log P: 2.1444793
• Molar Refractivity: 54.9179 cm^3
• Polarizability: 20.958681 Å^3
• Polar Surface Area: 44.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.645

Product Information

• Purity: 95%