4-chlorobenzoyl isothiocyanate

• ChemBase ID: 7978
• Molecular Formular: C8H4ClNOS
• Molecular Mass: 197.64146
• Monoisotopic Mass: 196.97021243
• SMILES: c1cc(ccc1C(=O)N=C=S)Cl
• Canonical SMILES: S=C=NC(=O)c1ccc(cc1)Cl
• InChI: InChI=1S/C8H4ClNOS/c9-7-3-1-6(2-4-7)8(11)10-5-12/h1-4H
• InChIKey: OTZBZZNWOAIAEN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chlorobenzoyl isothiocyanate
• IUPAC Traditional name: 4-chlorobenzoyl isothiocyanate
• Synonyms: 4-Chlorobenzoyl isothiocyanate

Database IDs

• CAS Number: 16794-67-5
• MDL Number: MFCD00041104
• PubChem SID: 160971285
• PubChem CID: 232162

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: 19.810087 Å^3
• Polar Surface Area: 29.43 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 45-46°C

Safety Information

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

Product Information

• Purity: 97%