2-isocyanatobenzoyl chloride

• ChemBase ID: 124689
• Molecular Formular: C8H4ClNO2
• Molecular Mass: 181.57586
• Monoisotopic Mass: 180.99305605
• SMILES: c1(C(=O)Cl)c(N=C=O)cccc1
• Canonical SMILES: O=C=Nc1ccccc1C(=O)Cl
• InChI: InChI=1S/C8H4ClNO2/c9-8(12)6-3-1-2-4-7(6)10-5-11/h1-4H
• InChIKey: UQAVHAAUPQEYLH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-isocyanatobenzoyl chloride
• IUPAC Traditional name: 2-isocyanatobenzoyl chloride
• Synonyms: 2-isocyanatobenzoyl chloride

Database IDs

• PubChem SID: 162219042
• PubChem CID: 2723693

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.073714
• LogD (pH = 7.4): 2.073714
• Log P: 2.073714
• Molar Refractivity: 46.2447 cm^3
• Polarizability: 16.467663 Å^3
• Polar Surface Area: 46.5 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true