3-chlorobenzoyl isocyanate

• ChemBase ID: 257478
• Molecular Formular: C8H4ClNO2
• Molecular Mass: 181.57586
• Monoisotopic Mass: 180.99305605
• SMILES: C(=O)(N=C=O)c1cc(Cl)ccc1
• Canonical SMILES: O=C=NC(=O)c1cccc(c1)Cl
• InChI: InChI=1S/C8H4ClNO2/c9-7-3-1-2-6(4-7)8(12)10-5-11/h1-4H
• InChIKey: GAHTZYDJWBKMEJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chlorobenzoyl isocyanate
• IUPAC Traditional name: 3-chlorobenzoyl isocyanate
• Synonyms: 3-chlorobenzoyl isocyanate

Database IDs

• MDL Number: MFCD09817215
• PubChem SID: 164313388
• PubChem CID: 14119327

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: 16.497671 Å^3
• Polar Surface Area: 46.5 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 225 - 227°C
• Hydrophobicity(logP): 0.85

Product Information

• Purity: 95%