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

• ChemBase ID: 44295
• Molecular Formular: C9H6FNOS
• Molecular Mass: 195.2134432
• Monoisotopic Mass: 195.01541304
• SMILES: C(#N)SCC(=O)c1ccc(cc1)F
• Canonical SMILES: N#CSCC(=O)c1ccc(cc1)F
• InChI: InChI=1S/C9H6FNOS/c10-8-3-1-7(2-4-8)9(12)5-13-6-11/h1-4H,5H2
• InChIKey: QPMSZJFCYAQUDO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(cyanosulfanyl)-1-(4-fluorophenyl)ethan-1-one
• IUPAC Traditional name: 2-(cyanosulfanyl)-1-(4-fluorophenyl)ethanone
• Synonyms: 4-Fluorophenacyl thiocyanate; 4'-Fluoro-2-thiocyanatoacetophenone; 1-(4-Fluorophenyl)-2-thiocyanatoethan-1-one; 2-(4-Fluorophenyl)-2-oxoethyl thiocyanate

Database IDs

• CAS Number: 43045-16-5
• MDL Number: MFCD02029655
• PubChem SID: 162049058
• PubChem CID: 4198992

CALCULATED PROPERTIES

• Acid pKa: 13.465185
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.9563525
• LogD (pH = 7.4): 1.9563521
• Log P: 1.9563525
• Molar Refractivity: 50.2639 cm^3
• Polarizability: 18.55566 Å^3
• Polar Surface Area: 40.86 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 99 - 101 °C; 99-101°C

Safety Information

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

Product Information

• Purity: >95%