(2E)-2-cyano-3-(thiophen-2-yl)prop-2-enoic acid

• ChemBase ID: 40924
• Molecular Formular: C8H5NO2S
• Molecular Mass: 179.1958
• Monoisotopic Mass: 179.00409941
• SMILES: c1(/C=C(/C(=O)O)\C#N)cccs1
• Canonical SMILES: N#C/C(=C\c1cccs1)/C(=O)O
• InChI: InChI=1S/C8H5NO2S/c9-5-6(8(10)11)4-7-2-1-3-12-7/h1-4H,(H,10,11)/b6-4+
• InChIKey: QYGBYAQGBVHMDD-GQCTYLIASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-2-cyano-3-(thiophen-2-yl)prop-2-enoic acid; 2-cyano-3-(thiophen-2-yl)prop-2-enoic acid
• IUPAC Traditional name: (2E)-2-cyano-3-(thiophen-2-yl)prop-2-enoic acid; 2-cyano-3-(thiophen-2-yl)prop-2-enoic acid
• Synonyms: 2-Cyano-3-(2-thienyl)acrylic acid; 2-Cyano-3-(thien-2-yl)acrylic acid

Database IDs

• CAS Number: 58177-53-0
• MDL Number: MFCD03412481; MFCD02331582
• PubChem SID: 162045687
• PubChem CID: 710411

CALCULATED PROPERTIES

• Acid pKa: 2.1427581
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.2732072
• LogD (pH = 7.4): -1.6605904
• Log P: 1.8608263
• Molar Refractivity: 45.0034 cm^3
• Polarizability: 16.608297 Å^3
• Polar Surface Area: 61.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 217 - 220 °C; 217-220°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: > 95%; >95%