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

• ChemBase ID: 44102
• Molecular Formular: C9H6BrNOS
• Molecular Mass: 256.11904
• Monoisotopic Mass: 254.93534682
• SMILES: C(#N)SCC(=O)c1ccc(cc1)Br
• Canonical SMILES: N#CSCC(=O)c1ccc(cc1)Br
• InChI: InChI=1S/C9H6BrNOS/c10-8-3-1-7(2-4-8)9(12)5-13-6-11/h1-4H,5H2
• InChIKey: PIXLLQKMZXDTOU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-bromophenyl)-2-(cyanosulfanyl)ethan-1-one
• IUPAC Traditional name: 1-(4-bromophenyl)-2-(cyanosulfanyl)ethanone
• Synonyms: 2-(4-Bromophenyl)-2-oxoethyl thiocyanate; 4-Bromophenacyl thiocyanate; 4'-Bromo-2-thiocyanatoacetophenone

Database IDs

• CAS Number: 65679-14-3
• MDL Number: MFCD00019770
• PubChem SID: 162048865
• PubChem CID: 244968

CALCULATED PROPERTIES

• Acid pKa: 13.37399
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.5824032
• LogD (pH = 7.4): 2.5824027
• Log P: 2.5824032
• Molar Refractivity: 57.6703 cm^3
• Polarizability: 21.6935 Å^3
• Polar Surface Area: 40.86 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 148 - 149 °C; 148-149°C

Safety Information

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

Product Information

• Purity: >95%; >97%