4-chlorobenzoyl isocyanate

• ChemBase ID: 257674
• Molecular Formular: C8H4ClNO2
• Molecular Mass: 181.57586
• Monoisotopic Mass: 180.99305605
• SMILES: N(=C=O)C(=O)c1ccc(cc1)Cl
• Canonical SMILES: O=C=NC(=O)c1ccc(cc1)Cl
• InChI: InChI=1S/C8H4ClNO2/c9-7-3-1-6(2-4-7)8(12)10-5-11/h1-4H
• InChIKey: SXXVLHPKDPFUBT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chlorobenzoyl isocyanate
• IUPAC Traditional name: 4-chlorobenzoyl isocyanate
• Synonyms: 4-chlorobenzoyl isocyanate

Database IDs

• MDL Number: MFCD09812716
• PubChem SID: 164313584
• PubChem CID: 10921144

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.7284285
• LogD (pH = 7.4): 1.7284285
• Log P: 1.7284285
• Molar Refractivity: 43.2827 cm^3
• Polarizability: 16.501902 Å^3
• Polar Surface Area: 46.5 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.85

Product Information

• Purity: 95%