4-bromo-3-methoxynaphthalene-2-carbonitrile

• ChemBase ID: 50799
• Molecular Formular: C12H8BrNO
• Molecular Mass: 262.10202
• Monoisotopic Mass: 260.97892588
• SMILES: c1(c(c(c2c(c1)cccc2)Br)OC)C#N
• Canonical SMILES: N#Cc1cc2ccccc2c(c1OC)Br
• InChI: InChI=1S/C12H8BrNO/c1-15-12-9(7-14)6-8-4-2-3-5-10(8)11(12)13/h2-6H,1H3
• InChIKey: RMKJLJCVFPDJPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-3-methoxynaphthalene-2-carbonitrile
• IUPAC Traditional name: 4-bromo-3-methoxynaphthalene-2-carbonitrile
• Synonyms: 4-Bromo-3-methoxy-2-naphthonitrile

Database IDs

• MDL Number: MFCD14560535
• PubChem SID: 162055562
• PubChem CID: 50853282

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.4299002
• LogD (pH = 7.4): 3.4299002
• Log P: 3.4299002
• Molar Refractivity: 62.3158 cm^3
• Polarizability: 24.872263 Å^3
• Polar Surface Area: 33.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%