3-oxo-3-(thiophen-3-yl)propanenitrile

• ChemBase ID: 43963
• Molecular Formular: C7H5NOS
• Molecular Mass: 151.1857
• Monoisotopic Mass: 151.00918479
• SMILES: c1(ccsc1)C(=O)CC#N
• Canonical SMILES: N#CCC(=O)c1cscc1
• InChI: InChI=1S/C7H5NOS/c8-3-1-7(9)6-2-4-10-5-6/h2,4-5H,1H2
• InChIKey: IWPZODDPZNLDAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-oxo-3-(thiophen-3-yl)propanenitrile
• IUPAC Traditional name: 3-oxo-3-(thiophen-3-yl)propanenitrile
• Synonyms: 3-Oxo-3-(3-thienyl)propanenitrile; 3-oxo-3-(thiophen-3-yl)propanenitrile

Database IDs

• CAS Number: 69879-30-7
• MDL Number: MFCD00111016
• PubChem SID: 162048726
• PubChem CID: 2740075

CALCULATED PROPERTIES

• Acid pKa: 8.278321
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.2607903
• LogD (pH = 7.4): 1.2075924
• Log P: 1.2615126
• Molar Refractivity: 38.89 cm^3
• Polarizability: 14.452456 Å^3
• Polar Surface Area: 40.86 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 91 - 93 °C; 91-93°C; 92 - 94°C
• Hydrophobicity(logP): 0.496

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95%