1-(4-chlorophenyl)-2-(cyanosulfanyl)ethan-1-one

• ChemBase ID: 44104
• Molecular Formular: C9H6ClNOS
• Molecular Mass: 211.66804
• Monoisotopic Mass: 210.9858625
• SMILES: C(#N)SCC(=O)c1ccc(cc1)Cl
• Canonical SMILES: N#CSCC(=O)c1ccc(cc1)Cl
• InChI: InChI=1S/C9H6ClNOS/c10-8-3-1-7(2-4-8)9(12)5-13-6-11/h1-4H,5H2
• InChIKey: JSIQRJQKMVTGJN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-chlorophenyl)-2-(cyanosulfanyl)ethan-1-one
• IUPAC Traditional name: 1-(4-chlorophenyl)-2-(cyanosulfanyl)ethanone
• Synonyms: 2-(4-Chlorophenyl)-2-oxoethyl thiocyanate; P-CHLORO PHENACYL THIOCYANATE; 4-Chlorophenacyl thiocyanate; 4'-Chloro-2-thiocyanatoacetophenone

Database IDs

• CAS Number: 19339-59-4
• MDL Number: MFCD00019771
• PubChem SID: 162048867
• PubChem CID: 88013

CALCULATED PROPERTIES

• Acid pKa: 13.37206
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.4176953
• LogD (pH = 7.4): 2.4176948
• Log P: 2.4176953
• Molar Refractivity: 54.8523 cm^3
• Polarizability: 20.744934 Å^3
• Polar Surface Area: 40.86 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 136 - 138 °C; 136-138°C

Safety Information

• Storage Warning: Harmful; IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%

DETAILS

MP Biomedicals - 05223977

MP Biomedicals Rare Chemical collection