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

• ChemBase ID: 80696
• Molecular Formular: C9H7NOS
• Molecular Mass: 177.22298
• Monoisotopic Mass: 177.02483485
• SMILES: N(=C=S)c1ccc(cc1)C(=O)C
• Canonical SMILES: S=C=Nc1ccc(cc1)C(=O)C
• InChI: InChI=1S/C9H7NOS/c1-7(11)8-2-4-9(5-3-8)10-6-12/h2-5H,1H3
• InChIKey: KAKXOESNHIUYJT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-isothiocyanatophenyl)ethan-1-one
• IUPAC Traditional name: 1-(4-isothiocyanatophenyl)ethanone
• Synonyms: 4-Acetylphenyl isothiocyanate; 1-(4-Isothiocyanatophenyl)ethan-1-one; 4'-Isothiocyanatoacetophenone

Database IDs

• CAS Number: 2131-57-9
• MDL Number: MFCD00041100
• PubChem SID: 162067816
• PubChem CID: 242779

CALCULATED PROPERTIES

• Acid pKa: 15.996623
• 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: 19.761887 Å^3
• Polar Surface Area: 29.43 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 77-79°C
• Boiling Point: 112°C/6mm

Safety Information

• Storage Warning: Harmful/Irritant/Lachrymatory