N-(3-isothiocyanatophenyl)acetamide

• ChemBase ID: 255001
• Molecular Formular: C9H8N2OS
• Molecular Mass: 192.23762
• Monoisotopic Mass: 192.03573389
• SMILES: C(=Nc1cc(NC(=O)C)ccc1)=S
• Canonical SMILES: S=C=Nc1cccc(c1)NC(=O)C
• InChI: InChI=1S/C9H8N2OS/c1-7(12)11-9-4-2-3-8(5-9)10-6-13/h2-5H,1H3,(H,11,12)
• InChIKey: HLWVGQKSSIHUAX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-isothiocyanatophenyl)acetamide
• IUPAC Traditional name: N-(3-isothiocyanatophenyl)acetamide
• Synonyms: N-(3-isothiocyanatophenyl)acetamide

Database IDs

• CAS Number: 3137-83-5
• MDL Number: MFCD00143015
• PubChem SID: 164310911
• PubChem CID: 18444

CALCULATED PROPERTIES

• Acid pKa: 13.890506
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.2327802
• LogD (pH = 7.4): 2.2327812
• Log P: 2.2327814
• Molar Refractivity: 57.9839 cm^3
• Polarizability: 20.900333 Å^3
• Polar Surface Area: 41.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 154 - 156°C
• Hydrophobicity(logP): 2.876

Product Information

• Purity: 95%