6,7-dibromonaphthalene-2-carbonitrile

• ChemBase ID: 246712
• Molecular Formular: C11H5Br2N
• Molecular Mass: 310.9721
• Monoisotopic Mass: 308.87887317
• SMILES: c12cc(c(cc1ccc(C#N)c2)Br)Br
• Canonical SMILES: N#Cc1ccc2c(c1)cc(c(c2)Br)Br
• InChI: InChI=1S/C11H5Br2N/c12-10-4-8-2-1-7(6-14)3-9(8)5-11(10)13/h1-5H
• InChIKey: AXIPOXSIDGLBTH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6,7-dibromonaphthalene-2-carbonitrile
• IUPAC Traditional name: 6,7-dibromonaphthalene-2-carbonitrile
• Synonyms: 6,7-dibromonaphthalene-2-carbonitrile

Database IDs

• MDL Number: MFCD12024916
• PubChem SID: 164302622
• PubChem CID: 67501207

CALCULATED PROPERTIES

• Log P: 4.356324
• Molar Refractivity: 63.4754 cm^3
• Polarizability: 25.214685 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.356324
• LogD (pH = 7.4): 4.356324

PROPERTIES

Physical Property

• Melting Point: 138 - 140°C
• Hydrophobicity(logP): 4.275

Product Information

• Purity: 95%