thiophene-2-carboxylic acid

• ChemBase ID: 69442
• Molecular Formular: C5H4O2S
• Molecular Mass: 128.14906
• Monoisotopic Mass: 127.99320037
• SMILES: c1(cccs1)C(=O)O
• Canonical SMILES: OC(=O)c1cccs1
• InChI: InChI=1S/C5H4O2S/c6-5(7)4-2-1-3-8-4/h1-3H,(H,6,7)
• InChIKey: QERYCTSHXKAMIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: thiophene-2-carboxylic acid
• IUPAC Traditional name: thiophene-2-carboxylic acid
• Synonyms: 2-Thiophenecarboxylic acid; Thiophene-2-carboxylic acid; 2-Carboxythiophene; 2-Thenoic acid; Thiophene-2-carboxylic acid 97%; α-Thenoic acid; 2-Thiophenecarboxylic acid; 2-Thiophenecarboxylic acid; Thiophene-2-carboxylic acid; 2-噻吩甲酸; 噻吩-2-甲酸

Database IDs

• CAS Number: 527-72-0
• EC Number: 208-423-4
• MDL Number: MFCD00005437
• Beilstein Number: 110150
• Merck Index: 149354
• PubChem SID: 24889161; 24900123; 162035168
• PubChem CID: 10700

CALCULATED PROPERTIES

• Acid pKa: 3.3420606
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.59915835
• LogD (pH = 7.4): -1.8731365
• Log P: 1.5437101
• Molar Refractivity: 30.2041 cm^3
• Polarizability: 11.41946 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 125-127 °C(lit.); 125-129 °C; 126-129°C; 126-130°C
• Boiling Point: 259-261°C; 259-261°C; 260 °C(lit.)
• Density: 1.42

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• Storage Warning: Harmful/Irritant/Keep Cold; IRRITANT
• RTECS: XM8330200
• European Hazard Symbols: X; Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 22-36/37/38; 36/37/38
• Safety Statements: 26-36; 26-36/37
• TSCA Listed: false; 是
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H301-H315-H319-H335; H315-H319-H335
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A; P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

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

DETAILS

MP Biomedicals - 02152130

A hypoglycemic, anti-lipolytic agent.

Sigma Aldrich - T32603

Packaging
25, 100 g in glass bottle
Legal Information
ReagentPlus is a registered trademark of Sigma-Aldrich Co. LLC

REFERENCES

• Endocrinology, 85: 763 (1969).