1-(3-isothiocyanatophenyl)ethan-1-one

• ChemBase ID: 8322
• Molecular Formular: C9H7NOS
• Molecular Mass: 177.22298
• Monoisotopic Mass: 177.02483485
• SMILES: C(=Nc1cc(C(=O)C)ccc1)=S
• Canonical SMILES: S=C=Nc1cccc(c1)C(=O)C
• InChI: InChI=1S/C9H7NOS/c1-7(11)8-3-2-4-9(5-8)10-6-12/h2-5H,1H3
• InChIKey: RGANVWCPAAIVNN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-isothiocyanatophenyl)ethan-1-one
• IUPAC Traditional name: 1-(3-isothiocyanatophenyl)ethanone
• Synonyms: 3-Acetylphenyl isothiocyanate; 1-(3-isothiocyanatophenyl)ethanone

Database IDs

• CAS Number: 3125-71-1
• MDL Number: MFCD00041081
• PubChem SID: 160971629
• PubChem CID: 520515

CALCULATED PROPERTIES

• Acid pKa: 15.880287
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.5527177
• LogD (pH = 7.4): 2.5527186
• Log P: 2.5527186
• Molar Refractivity: 53.5237 cm^3
• Polarizability: 19.761965 Å^3
• Polar Surface Area: 29.43 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 26-28
• Boiling Point: 135-136°C/2mm
• Refractive Index: 1.6480

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 98%
• Classification: Derivatives & analogs of Natural Compounds