5-bromo-2-isocyanatobenzonitrile

• ChemBase ID: 263510
• Molecular Formular: C8H3BrN2O
• Molecular Mass: 223.02622
• Monoisotopic Mass: 221.94287473
• SMILES: c1(C#N)c(N=C=O)ccc(c1)Br
• Canonical SMILES: O=C=Nc1ccc(cc1C#N)Br
• InChI: InChI=1S/C8H3BrN2O/c9-7-1-2-8(11-5-12)6(3-7)4-10/h1-3H
• InChIKey: GYHCBYZXASLPMS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-2-isocyanatobenzonitrile
• IUPAC Traditional name: 5-bromo-2-isocyanatobenzonitrile
• Synonyms: 5-bromo-2-isocyanatobenzonitrile

Database IDs

• MDL Number: MFCD09042521
• PubChem SID: 164319420
• PubChem CID: 16768913

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.5076504
• LogD (pH = 7.4): 2.5076504
• Log P: 2.5076504
• Molar Refractivity: 48.4744 cm^3
• Polarizability: 17.414162 Å^3
• Polar Surface Area: 53.22 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 97 - 99°C
• Hydrophobicity(logP): 2.751

Product Information

• Purity: 95%