2-(thiophen-2-yl)acetic acid

• ChemBase ID: 14983
• Molecular Formular: C6H6O2S
• Molecular Mass: 142.17564
• Monoisotopic Mass: 142.00885043
• SMILES: c1ccc(s1)CC(=O)O
• Canonical SMILES: OC(=O)Cc1cccs1
• InChI: InChI=1S/C6H6O2S/c7-6(8)4-5-2-1-3-9-5/h1-3H,4H2,(H,7,8)
• InChIKey: SMJRBWINMFUUDS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(thiophen-2-yl)acetic acid
• IUPAC Traditional name: 2-thiopheneacetic acid; thiolacetic acid
• Synonyms: Thiophene-2-acetic acid; 2-Thiopheneacetic acid; 2-Thienylacetic acid; 2-THIOPHENEACETIC ACID; 2-(Carboxymethyl)thiophene; 2-(Thien-2-yl)acetic acid 97%; 噻吩-2-乙酸; 噻吩-2-乙酸; 2-噻吩乙酸

Database IDs

• CAS Number: 1918-77-0
• EC Number: 217-639-8
• MDL Number: MFCD00005458
• Beilstein Number: 114551
• PubChem SID: 24851727; 160978290
• PubChem CID: 15970

CALCULATED PROPERTIES

• Acid pKa: 4.5464683
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.52566653
• LogD (pH = 7.4): -1.2471583
• Log P: 1.5238755
• Molar Refractivity: 34.2555 cm^3
• Polarizability: 13.240531 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 61-65°C; 61-65°C; 63-64 °C; 63-64 °C(lit.); 63-67°C
• Boiling Point: 160 °C/22 mmHg(lit.); 160°C/22mm; 160°C/22mm

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• Storage Warning: Corrosive/Keep Cold; IRRITANT, CORROSIVE
• European Hazard Symbols: Corrosive (C)
• UN Number: 3261; UN3261
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2; III
• Risk Statements: 34; 34-37
• Safety Statements: 26-36/37/39-45
• TSCA Listed: true; 是
• 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: ≥98.0% (T); 98%
• Grade: purum
• Empirical Formula (Hill Notation): C6H6O2S

DETAILS

MP Biomedicals - 02156885

Brown powder.

Sigma Aldrich - 195944

Packaging
25 g in glass bottle