{[(2-chlorophenyl)methyl]sulfanyl}carbonitrile

• ChemBase ID: 52315
• Molecular Formular: C8H6ClNS
• Molecular Mass: 183.65794
• Monoisotopic Mass: 182.99094788
• SMILES: C(c1c(cccc1)Cl)SC#N
• Canonical SMILES: N#CSCc1ccccc1Cl
• InChI: InChI=1S/C8H6ClNS/c9-8-4-2-1-3-7(8)5-11-6-10/h1-4H,5H2
• InChIKey: BEQHMRYBIXNFTP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[(2-chlorophenyl)methyl]sulfanyl}carbonitrile
• IUPAC Traditional name: [(2-chlorophenyl)methyl]sulfanylcarbonitrile
• Synonyms: 2-Chlorobenzyl thiocyanate

Database IDs

• MDL Number: MFCD09025671
• PubChem SID: 162057078
• PubChem CID: 286723

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.117502
• LogD (pH = 7.4): 3.117502
• Log P: 3.117502
• Molar Refractivity: 49.4648 cm^3
• Polarizability: 18.823233 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 113°C/1mm

Safety Information

• Storage Warning: IRRITANT-HARMFUL
• TSCA Listed: false

Product Information

• Purity: 98%