3-hydroxy-2-(thiophen-2-yl)prop-2-enenitrile

• ChemBase ID: 43308
• Molecular Formular: C7H5NOS
• Molecular Mass: 151.1857
• Monoisotopic Mass: 151.00918479
• SMILES: C(=C\O)(/c1sccc1)\C#N
• Canonical SMILES: O/C=C(/c1cccs1)\C#N
• InChI: InChI=1S/C7H5NOS/c8-4-6(5-9)7-2-1-3-10-7/h1-3,5,9H/b6-5+
• InChIKey: FQMRUXPSESSECC-AATRIKPKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-hydroxy-2-(thiophen-2-yl)prop-2-enenitrile; (2E)-3-hydroxy-2-(thiophen-2-yl)prop-2-enenitrile
• IUPAC Traditional name: 3-hydroxy-2-(thiophen-2-yl)prop-2-enenitrile; (2E)-3-hydroxy-2-(thiophen-2-yl)prop-2-enenitrile
• Synonyms: 3-Hydroxy-2-(2-thienyl)acrylonitrile

Database IDs

• CAS Number: 71637-32-6
• MDL Number: MFCD01859930
• PubChem SID: 162048071
• PubChem CID: 12527298

CALCULATED PROPERTIES

• Molar Refractivity: 39.5904 cm^3
• Polarizability: 14.820693 Å^3
• Polar Surface Area: 44.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 6.899132
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.731137
• LogD (pH = 7.4): 1.128535
• Log P: 1.7481195

PROPERTIES

Physical Property

• Melting Point: 136 - 137 °C; 136-137°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%