3-(thiophen-2-yl)propanoic acid

• ChemBase ID: 101904
• Molecular Formular: C7H8O2S
• Molecular Mass: 156.20222
• Monoisotopic Mass: 156.0245005
• SMILES: s1c(ccc1)CCC(=O)O
• Canonical SMILES: OC(=O)CCc1cccs1
• InChI: InChI=1S/C7H8O2S/c8-7(9)4-3-6-2-1-5-10-6/h1-2,5H,3-4H2,(H,8,9)
• InChIKey: MJPVYTKZYZPIQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(thiophen-2-yl)propanoic acid
• IUPAC Traditional name: 3-thiolpropanoic acid
• Synonyms: 3-(thiophen-2-yl)propanoic acid; 3-(2-thienyl)propanoic acid; 3-(2-Thienyl)propionic acid; 2-Thiophenepropionic acid; 3-Thiophen-2-yl-propionic acid; 3-(2-噻吩基)丙酸; 2-噻吩丙酸

Database IDs

• CAS Number: 5928-51-8
• MDL Number: MFCD00047093
• PubChem SID: 24881590; 162088020
• PubChem CID: 703169

CALCULATED PROPERTIES

• Acid pKa: 4.8134456
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.2012376
• LogD (pH = 7.4): -0.57233024
• Log P: 1.9684441
• Molar Refractivity: 39.0105 cm^3
• Polarizability: 15.063932 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 156 - 158°C; 46-49 °C(lit.)
• Flash Point: >110 °C; >230 °F
• Hydrophobicity(logP): 1.549

Safety Information

• European Hazard Symbols: Corrosive (C)
• UN Number: 3261
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2
• Risk Statements: 34
• Safety Statements: 26-36/37/39-45
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H314
• GHS Precautionary statements: 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: 90%; 95%; 97%; 98%
• Empirical Formula (Hill Notation): C7H8O2S

DETAILS

Sigma Aldrich - 595535

Packaging
1, 5 g in glass bottle