5-(thiophen-3-yl)thiophene-2-carboxylic acid

• ChemBase ID: 41549
• Molecular Formular: C9H6O2S2
• Molecular Mass: 210.27274
• Monoisotopic Mass: 209.98092143
• SMILES: s1c(c2cscc2)ccc1C(=O)O
• Canonical SMILES: OC(=O)c1ccc(s1)c1cscc1
• InChI: InChI=1S/C9H6O2S2/c10-9(11)8-2-1-7(13-8)6-3-4-12-5-6/h1-5H,(H,10,11)
• InChIKey: NUZWQKDXTFZYAX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(thiophen-3-yl)thiophene-2-carboxylic acid
• IUPAC Traditional name: 5-(thiophen-3-yl)thiophene-2-carboxylic acid
• Synonyms: 5-(3-Thienyl)thiophene-2-carboxylic acid

Database IDs

• CAS Number: 60141-31-3
• MDL Number: MFCD05885496
• PubChem SID: 162046312
• PubChem CID: 2052619

CALCULATED PROPERTIES

• Acid pKa: 3.3447652
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.827791
• LogD (pH = 7.4): -0.44814387
• Log P: 2.9680834
• Molar Refractivity: 52.2302 cm^3
• Polarizability: 20.955976 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 188 - 190 °C; 188-190°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%