3-(bromomethyl)-4-methoxybenzonitrile

• ChemBase ID: 241140
• Molecular Formular: C9H8BrNO
• Molecular Mass: 226.06992
• Monoisotopic Mass: 224.97892588
• SMILES: N#Cc1cc(c(cc1)OC)CBr
• Canonical SMILES: BrCc1cc(C#N)ccc1OC
• InChI: InChI=1S/C9H8BrNO/c1-12-9-3-2-7(6-11)4-8(9)5-10/h2-4H,5H2,1H3
• InChIKey: FMGIAMOOHWQISI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD18392035
• PubChem SID: 164297050
• PubChem CID: 13655328

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: 19.238754 Å^3
• Polar Surface Area: 33.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 123 - 125°C
• Hydrophobicity(logP): 2.601

Product Information

• Purity: 95%