2-bromo-4-fluoro-1-isocyanatobenzene

• ChemBase ID: 258642
• Molecular Formular: C7H3BrFNO
• Molecular Mass: 216.0072232
• Monoisotopic Mass: 214.93820394
• SMILES: C(=Nc1c(cc(cc1)F)Br)=O
• Canonical SMILES: O=C=Nc1ccc(cc1Br)F
• InChI: InChI=1S/C7H3BrFNO/c8-6-3-5(9)1-2-7(6)10-4-11/h1-3H
• InChIKey: POVYZTLPZBUFBB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-4-fluoro-1-isocyanatobenzene
• IUPAC Traditional name: 2-bromo-4-fluoro-1-isocyanatobenzene
• Synonyms: 2-bromo-4-fluoro-1-isocyanatobenzene

Database IDs

• MDL Number: MFCD09929336
• PubChem SID: 164314552
• PubChem CID: 24691105

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.794256
• LogD (pH = 7.4): 2.794256
• Log P: 2.794256
• Molar Refractivity: 42.9692 cm^3
• Polarizability: 15.433368 Å^3
• Polar Surface Area: 29.43 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 270 - 275°C
• Hydrophobicity(logP): 0.921

Product Information

• Purity: 95%