thiophene-2,5-dicarboxylic acid

• ChemBase ID: 18456
• Molecular Formular: C6H4O4S
• Molecular Mass: 172.15856
• Monoisotopic Mass: 171.98302961
• SMILES: c1cc(sc1C(=O)O)C(=O)O
• Canonical SMILES: OC(=O)c1ccc(s1)C(=O)O
• InChI: InChI=1S/C6H4O4S/c7-5(8)3-1-2-4(11-3)6(9)10/h1-2H,(H,7,8)(H,9,10)
• InChIKey: YCGAZNXXGKTASZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: thiophene-2,5-dicarboxylic acid
• IUPAC Traditional name: 2,5-thiophenedicarboxylic acid
• Synonyms: 2,5-Dicarboxythiophene; Thiophene-2,5-dicarboxylic acid; 2,5-Thiophenedicarboxylic acid; Thiophene-2,5-dicarboxylic acid; 2,5-Thiophenedicarboxylic acid; 2,5-噻吩二羧酸; 噻酚-2,5-二甲酸

Database IDs

• CAS Number: 4282-31-9
• EC Number: 224-284-2
• MDL Number: MFCD00016896
• Beilstein Number: 136781
• PubChem SID: 24865298; 160981763
• PubChem CID: 20273

CALCULATED PROPERTIES

• Acid pKa: 2.9734416
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.9778435
• LogD (pH = 7.4): -5.488253
• Log P: 1.3337324
• Molar Refractivity: 37.2444 cm^3
• Polarizability: 13.949252 Å^3
• Polar Surface Area: 74.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: >300 °C(lit.); 300 - 302°C; 355-360°C; 355-360°C
• Hydrophobicity(logP): 1.566

Safety Information

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

Product Information

• Purity: 95%; 97%; 99%
• Empirical Formula (Hill Notation): C6H4O4S

DETAILS

Sigma Aldrich - 405191

Packaging
25 g in poly bottle
5 g in glass bottle