2-oxo-2-(thiophen-2-yl)acetic acid

• ChemBase ID: 41256
• Molecular Formular: C6H4O3S
• Molecular Mass: 156.15916
• Monoisotopic Mass: 155.98811499
• SMILES: C(=O)(c1sccc1)C(=O)O
• Canonical SMILES: OC(=O)C(=O)c1cccs1
• InChI: InChI=1S/C6H4O3S/c7-5(6(8)9)4-2-1-3-10-4/h1-3H,(H,8,9)
• InChIKey: GIWRVUADKUVEGU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-oxo-2-(thiophen-2-yl)acetic acid
• IUPAC Traditional name: oxo(thiophen-2-yl)acetic acid
• Synonyms: α-Oxo-2-thiopheneacetic acid; 2-Thiopheneglyoxylic acid; 2-Oxo-2-(2-thienyl)acetic acid; 2-Thienylglyoxylic acid; Oxo(thien-2-yl)acetic acid; alpha-Oxo-2-thiopheneacetic acid; 噻吩-2-乙醛酸; 2-噻吩乙醛酸; 噻吩-2-乙醛酸

Database IDs

• CAS Number: 4075-59-6
• EC Number: 223-794-2
• MDL Number: MFCD00005441
• Beilstein Number: 115791
• PubChem SID: 24853321; 162046019
• PubChem CID: 77694

CALCULATED PROPERTIES

• Acid pKa: 1.9681025
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.826823
• LogD (pH = 7.4): -2.1207075
• Log P: 1.4033688
• Molar Refractivity: 35.1456 cm^3
• Polarizability: 13.400285 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 88-91 °C(lit.); 88-94°C; 88-95°C; 96 - 100 °C; 96-100°C

Safety Information

• Storage Warning: Corrosive/Hygroscopic/Store under Argon/Keep Cold; Hygroscopic; IRRITANT
• European Hazard Symbols: Corrosive (C)
• UN Number: 3261; UN3261
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2; III
• Risk Statements: 34
• Safety Statements: 26-27-28-36/37/39-45; 26-36/37/39-45
• TSCA Listed: false; 否
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H314; H314-H318
• GHS Precautionary statements: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A; P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 3261 8/PG 2

Product Information

• Purity: > 95%; >95%; 95%; 98%
• Empirical Formula (Hill Notation): C6H4O3S

DETAILS

Sigma Aldrich - 222275

Packaging
1, 5 g in glass bottle