2-(thiophen-3-yl)acetic acid

• ChemBase ID: 16364
• Molecular Formular: C6H6O2S
• Molecular Mass: 142.17564
• Monoisotopic Mass: 142.00885043
• SMILES: c1sccc1CC(=O)O
• Canonical SMILES: OC(=O)Cc1cscc1
• InChI: InChI=1S/C6H6O2S/c7-6(8)3-5-1-2-9-4-5/h1-2,4H,3H2,(H,7,8)
• InChIKey: RCNOGGGBSSVMAS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(thiophen-3-yl)acetic acid
• IUPAC Traditional name: 3-thiopheneacetic acid
• Synonyms: 3-(Carboxymethyl)thiophene; (Thien-3-yl)acetic acid 98%; 3-Thienylacetic acid; 3-Thiopheneacetic acid; 3-TAA; Thiophen-3-yl-acetic acid; 3-Thiophene acetic acid; 3-thienylacetic acid; 2-(thiophen-3-yl)acetic acid; 3-Thiopheneacetic acid; Thiophene-3-acetic acid; 噻吩-3-乙酸; 3-噻吩乙酸; 噻吩-3-乙酸

Database IDs

• CAS Number: 6964-21-2
• EC Number: 230-166-1
• MDL Number: MFCD00005473
• Beilstein Number: 113622
• PubChem SID: 24889164; 160979671; 24853184; 24889165
• PubChem CID: 23404
• Chemspider ID: 21886
• Wikipedia Title: 3-Thiophene_acetic_acid

CALCULATED PROPERTIES

• Acid pKa: 4.5945625
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.43613708
• LogD (pH = 7.4): -1.3395771
• Log P: 1.3914361
• Molar Refractivity: 34.4714 cm^3
• Polarizability: 13.238437 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 73-76 °C; 73-76 °C(lit.); 75-77°C; 76 - 78°C; 77-80 °C; 77-81°C; 85-86°C
• Boiling Point: 129°C/2.5mm; 129°C/2.5mm
• Hydrophobicity(logP): 1.06

Safety Information

• Storage Warning: Corrosive/Keep Cold; IRRITANT
• RTECS: XM7570000
• European Hazard Symbols: Corrosive (C); Irritant (Xi)
• UN Number: UN3261
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: III
• Risk Statements: 34; 36/37/38
• Safety Statements: 26; 26-36/37/39-45
• TSCA Listed: false; 否
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H314-H318; H315-H319-H335
• GHS Precautionary statements: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A; P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥94.0% (T); ≥98.0% (T); 95%; 98%
• Grade: purum; technical
• Empirical Formula (Hill Notation): C6H6O2S

DETAILS

Sigma Aldrich - 220639

Packaging
10, 50 g in glass bottle