4-(bromomethyl)-3-methoxybenzonitrile

• ChemBase ID: 245401
• Molecular Formular: C9H8BrNO
• Molecular Mass: 226.06992
• Monoisotopic Mass: 224.97892588
• SMILES: N#Cc1cc(c(cc1)CBr)OC
• Canonical SMILES: COc1cc(C#N)ccc1CBr
• InChI: InChI=1S/C9H8BrNO/c1-12-9-4-7(6-11)2-3-8(9)5-10/h2-4H,5H2,1H3
• InChIKey: MVOJMSXNCBJLFJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(bromomethyl)-3-methoxybenzonitrile
• IUPAC Traditional name: 4-(bromomethyl)-3-methoxybenzonitrile
• Synonyms: 4-(bromomethyl)-3-methoxybenzonitrile

Database IDs

• MDL Number: MFCD07368343
• PubChem SID: 164301311
• PubChem CID: 14752995

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.4444082
• LogD (pH = 7.4): 2.4444082
• Log P: 2.4444082
• Molar Refractivity: 51.0932 cm^3
• Polarizability: 19.23945 Å^3
• Polar Surface Area: 33.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 89 - 91°C
• Hydrophobicity(logP): 2.601

Product Information

• Purity: 95%