2-chlorobenzoyl isothiocyanate

• ChemBase ID: 7979
• Molecular Formular: C8H4ClNOS
• Molecular Mass: 197.64146
• Monoisotopic Mass: 196.97021243
• SMILES: c1cccc(c1C(=O)N=C=S)Cl
• Canonical SMILES: S=C=NC(=O)c1ccccc1Cl
• InChI: InChI=1S/C8H4ClNOS/c9-7-4-2-1-3-6(7)8(11)10-5-12/h1-4H
• InChIKey: XYPZDEZBMUGRRY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chlorobenzoyl isothiocyanate
• IUPAC Traditional name: 2-chlorobenzoyl isothiocyanate
• Synonyms: 2-Chlorobenzoyl isothiocyanate

Database IDs

• CAS Number: 5067-90-3
• MDL Number: MFCD00037829
• PubChem SID: 160971286
• PubChem CID: 2757398

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.840698
• LogD (pH = 7.4): 2.840698
• Log P: 2.840698
• Molar Refractivity: 51.2736 cm^3
• Polarizability: 19.824314 Å^3
• Polar Surface Area: 29.43 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 130°C/5mm

Safety Information

• Storage Warning: IRRITANT, CORROSIVE
• TSCA Listed: false

Product Information

• Purity: 97%