2-chloro-1-fluoro-4-isocyanatobenzene

• ChemBase ID: 27613
• Molecular Formular: C7H3ClFNO
• Molecular Mass: 171.5562232
• Monoisotopic Mass: 170.98871962
• SMILES: C(=Nc1cc(c(cc1)F)Cl)=O
• Canonical SMILES: O=C=Nc1ccc(c(c1)Cl)F
• InChI: InChI=1S/C7H3ClFNO/c8-6-3-5(10-4-11)1-2-7(6)9/h1-3H
• InChIKey: XVIPJBUXMFLHSI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 50529-33-4
• MDL Number: MFCD00037037
• PubChem SID: 160990920
• PubChem CID: 2734632

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: 14.356418 Å^3
• Polar Surface Area: 29.43 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false