3-ethoxythiophene-2-carboxylic acid

• ChemBase ID: 81709
• Molecular Formular: C7H8O3S
• Molecular Mass: 172.20162
• Monoisotopic Mass: 172.01941512
• SMILES: s1c(c(cc1)OCC)C(=O)O
• Canonical SMILES: CCOc1ccsc1C(=O)O
• InChI: InChI=1S/C7H8O3S/c1-2-10-5-3-4-11-6(5)7(8)9/h3-4H,2H2,1H3,(H,8,9)
• InChIKey: FTKDCOINUAYGTC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-ethoxythiophene-2-carboxylic acid
• IUPAC Traditional name: 3-ethoxythiophene-2-carboxylic acid
• Synonyms: 3-Ethoxythiophene-2-carboxylic acid; 3-Ethoxythiophene-2-carboxylic acid; 3-乙氧基噻吩-2-羧酸

Database IDs

• CAS Number: 139926-23-1
• MDL Number: MFCD00205205
• PubChem SID: 162068828
• PubChem CID: 2777652

CALCULATED PROPERTIES

• Acid pKa: 4.0791616
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.30920267
• LogD (pH = 7.4): -1.3690743
• Log P: 1.7428467
• Molar Refractivity: 41.4159 cm^3
• Polarizability: 15.790229 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 121-123°C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%