1-bromo-3-fluoro-5-isocyanatobenzene

• ChemBase ID: 264667
• Molecular Formular: C7H3BrFNO
• Molecular Mass: 216.0072232
• Monoisotopic Mass: 214.93820394
• SMILES: C(=Nc1cc(cc(c1)F)Br)=O
• Canonical SMILES: O=C=Nc1cc(F)cc(c1)Br
• InChI: InChI=1S/C7H3BrFNO/c8-5-1-6(9)3-7(2-5)10-4-11/h1-3H
• InChIKey: SIOKYKPILYGSTR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromo-3-fluoro-5-isocyanatobenzene
• IUPAC Traditional name: 1-bromo-3-fluoro-5-isocyanatobenzene
• Synonyms: 1-bromo-3-fluoro-5-isocyanatobenzene

Database IDs

• MDL Number: MFCD11619406
• PubChem SID: 164320577
• PubChem CID: 43248413

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: 15.42816 Å^3
• Polar Surface Area: 29.43 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.461

Product Information

• Purity: 95%