thiophene-3-carboxylic acid

• ChemBase ID: 8747
• Molecular Formular: C5H4O2S
• Molecular Mass: 128.14906
• Monoisotopic Mass: 127.99320037
• SMILES: c1c(csc1)C(=O)O
• Canonical SMILES: OC(=O)c1cscc1
• InChI: InChI=1S/C5H4O2S/c6-5(7)4-1-2-8-3-4/h1-3H,(H,6,7)
• InChIKey: YNVOMSDITJMNET-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: thiophene-3-carboxylic acid
• IUPAC Traditional name: thiophene-3-carboxylic acid
• Synonyms: 3-Thiophenecarboxylic acid; Thiophene-3-carboxylic acid; 3-Carboxythiophene; Thiophene-3-carboxylic acid 98%; 3-Thiophenecarboxylic acid; 3-Thenoic acid; Thiophene-3-carboxylic acid; 3-噻吩甲酸; 噻吩-3-甲酸

Database IDs

• CAS Number: 88-13-1
• EC Number: 201-802-5
• MDL Number: MFCD00005467
• Beilstein Number: 1994
• Merck Index: 149279
• PubChem SID: 24854891; 24889162; 160972054
• PubChem CID: 6918

CALCULATED PROPERTIES

• Acid pKa: 3.5569324
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.52560747
• LogD (pH = 7.4): -1.9463177
• Log P: 1.4112706
• Molar Refractivity: 30.42 cm^3
• Polarizability: 11.415171 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 136 - 141°C; 136-138°C; 136-141 °C; 136-141 °C(lit.); 137-141°C; 140-141°C
• Hydrophobicity(logP): 1.649

Safety Information

• Storage Warning: IRRITANT; Irritant/Keep Cold
• RTECS: XM8330300
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥98.0% (T); 95%; 97%; 98%; 99%
• Grade: purum
• Empirical Formula (Hill Notation): C5H4O2S

DETAILS

Sigma Aldrich - 247766

Packaging
1, 5 g in glass bottle
250 mg in glass bottle