2-(4-bromo-2-methoxyphenyl)acetonitrile

• ChemBase ID: 68401
• Molecular Formular: C9H8BrNO
• Molecular Mass: 226.06992
• Monoisotopic Mass: 224.97892588
• SMILES: C(#N)Cc1c(cc(cc1)Br)OC
• Canonical SMILES: N#CCc1ccc(cc1OC)Br
• InChI: InChI=1S/C9H8BrNO/c1-12-9-6-8(10)3-2-7(9)4-5-11/h2-3,6H,4H2,1H3
• InChIKey: MKTBTBUHEXXTRR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-bromo-2-methoxyphenyl)acetonitrile
• IUPAC Traditional name: 2-(4-bromo-2-methoxyphenyl)acetonitrile
• Synonyms: (4-Bromo-2-methoxyphenyl)acetonitrile

Database IDs

• CAS Number: 858523-37-2
• MDL Number: MFCD11847504
• PubChem SID: 162034132
• PubChem CID: 52987748

CALCULATED PROPERTIES

• Acid pKa: 13.5050745
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.2800243
• LogD (pH = 7.4): 2.280024
• Log P: 2.2800243
• Molar Refractivity: 50.4309 cm^3
• Polarizability: 19.194712 Å^3
• Polar Surface Area: 33.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%