1-chloro-3-isocyanatobenzene

• ChemBase ID: 123356
• Molecular Formular: C7H4ClNO
• Molecular Mass: 153.56576
• Monoisotopic Mass: 152.99814143
• SMILES: C(=Nc1cc(Cl)ccc1)=O
• Canonical SMILES: O=C=Nc1cccc(c1)Cl
• InChI: InChI=1S/C7H4ClNO/c8-6-2-1-3-7(4-6)9-5-10/h1-4H
• InChIKey: HHIRBXHEYVDUAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-chloro-3-isocyanatobenzene
• IUPAC Traditional name: 3-chlorophenyl isocyanate
• Synonyms: 1-chloro-3-isocyanatobenzene

Database IDs

• PubChem SID: 162217709
• PubChem CID: 17968

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.4868462
• LogD (pH = 7.4): 2.4868462
• Log P: 2.4868462
• Molar Refractivity: 39.9348 cm^3
• Polarizability: 14.537634 Å^3
• Polar Surface Area: 29.43 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true