1-chloro-4-isothiocyanatobenzene

• ChemBase ID: 121599
• Molecular Formular: C7H4ClNS
• Molecular Mass: 169.63136
• Monoisotopic Mass: 168.97529781
• SMILES: C(=Nc1ccc(Cl)cc1)=S
• Canonical SMILES: S=C=Nc1ccc(cc1)Cl
• InChI: InChI=1S/C7H4ClNS/c8-6-1-3-7(4-2-6)9-5-10/h1-4H
• InChIKey: MZZVFXMTZTVUFO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-chloro-4-isothiocyanatobenzene
• IUPAC Traditional name: 1-chloro-4-isothiocyanatobenzene
• Synonyms: 1-chloro-4-isothiocyanatobenzene

Database IDs

• PubChem SID: 162215952
• PubChem CID: 16480

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.5991144
• LogD (pH = 7.4): 3.5991156
• Log P: 3.5991156
• Molar Refractivity: 47.9257 cm^3
• Polarizability: 17.882078 Å^3
• Polar Surface Area: 12.36 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true