4-chloro-1-fluoro-2-isocyanatobenzene

• ChemBase ID: 257238
• Molecular Formular: C7H3ClFNO
• Molecular Mass: 171.5562232
• Monoisotopic Mass: 170.98871962
• SMILES: C(=Nc1cc(ccc1F)Cl)=O
• Canonical SMILES: Fc1ccc(cc1N=C=O)Cl
• InChI: InChI=1S/C7H3ClFNO/c8-5-1-2-6(9)7(3-5)10-4-11/h1-3H
• InChIKey: IAVUGNQDGAZJAZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08444557
• PubChem SID: 164313148
• PubChem CID: 16228041

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.629548
• LogD (pH = 7.4): 2.629548
• Log P: 2.629548
• Molar Refractivity: 40.1512 cm^3
• Polarizability: 14.329388 Å^3
• Polar Surface Area: 29.43 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 265 - 267°C
• Hydrophobicity(logP): 0.771

Product Information

• Purity: 95%