1-(2-chlorophenyl)-2-(cyanosulfanyl)ethan-1-one

• ChemBase ID: 42792
• Molecular Formular: C9H6ClNOS
• Molecular Mass: 211.66804
• Monoisotopic Mass: 210.9858625
• SMILES: c1ccc(c(c1)C(=O)CSC#N)Cl
• Canonical SMILES: N#CSCC(=O)c1ccccc1Cl
• InChI: InChI=1S/C9H6ClNOS/c10-8-4-2-1-3-7(8)9(12)5-13-6-11/h1-4H,5H2
• InChIKey: QAENMNOJCRIHAE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-chlorophenyl)-2-(cyanosulfanyl)ethan-1-one
• IUPAC Traditional name: 1-(2-chlorophenyl)-2-(cyanosulfanyl)ethanone
• Synonyms: 2-(2-Chlorophenyl)-2-oxoethyl thiocyanate

Database IDs

• CAS Number: 19339-58-3
• MDL Number: MFCD09152712
• PubChem SID: 162047555
• PubChem CID: 24213757

CALCULATED PROPERTIES

• Acid pKa: 12.915785
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.4176953
• LogD (pH = 7.4): 2.4176939
• Log P: 2.4176953
• Molar Refractivity: 54.8523 cm^3
• Polarizability: 20.756807 Å^3
• Polar Surface Area: 40.86 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 56 - 58 °C; 56-58°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%