2-bromo-1-(4-isothiocyanatophenyl)ethan-1-one

• ChemBase ID: 28654
• Molecular Formular: C9H6BrNOS
• Molecular Mass: 256.11904
• Monoisotopic Mass: 254.93534682
• SMILES: C(=Nc1ccc(C(=O)CBr)cc1)=S
• Canonical SMILES: S=C=Nc1ccc(cc1)C(=O)CBr
• InChI: InChI=1S/C9H6BrNOS/c10-5-9(12)7-1-3-8(4-2-7)11-6-13/h1-4H,5H2
• InChIKey: ITLAYLYFJAKRIH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-1-(4-isothiocyanatophenyl)ethan-1-one
• IUPAC Traditional name: 2-bromo-1-(4-isothiocyanatophenyl)ethanone
• Synonyms: 2-Bromo-1-(4-isothiocyanatophenyl)ethanone

Database IDs

• MDL Number: MFCD09972081
• PubChem SID: 160991961
• PubChem CID: 21242639

CALCULATED PROPERTIES

• Acid pKa: 15.400099
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.2755568
• LogD (pH = 7.4): 3.2755575
• Log P: 3.2755575
• Molar Refractivity: 61.2604 cm^3
• Polarizability: 22.437904 Å^3
• Polar Surface Area: 29.43 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false