4-oxo-4-(thiophen-2-yl)butanoic acid

• ChemBase ID: 12588
• Molecular Formular: C8H8O3S
• Molecular Mass: 184.21232
• Monoisotopic Mass: 184.01941512
• SMILES: c1cc(sc1)C(=O)CCC(=O)O
• Canonical SMILES: OC(=O)CCC(=O)c1cccs1
• InChI: InChI=1S/C8H8O3S/c9-6(3-4-8(10)11)7-2-1-5-12-7/h1-2,5H,3-4H2,(H,10,11)
• InChIKey: ULJMYWHLMLRYSO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-oxo-4-(thiophen-2-yl)butanoic acid
• IUPAC Traditional name: 4-oxo-4-(thiophen-2-yl)butanoic acid
• Synonyms: 4-oxo-4-(2-thienyl)butanoic acid; 4-oxo-4-(thiophen-2-yl)butanoic acid; 3-(2-Thenoyl)propionic acid; 4-Oxo-4-thiophen-2-yl-butyric acid; 4-Oxo-4-(2-thienyl)butyric acid; 4-羰基-4-(2-噻吩基)丁酸; 4-氧-4-(2-噻吩)丁酸

Database IDs

• CAS Number: 4653-08-1
• EC Number: 225-089-5
• MDL Number: MFCD00022502
• Beilstein Number: 133870
• PubChem SID: 160975895; 24880729
• PubChem CID: 78385

CALCULATED PROPERTIES

• Acid pKa: 4.1508374
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.096681535
• LogD (pH = 7.4): -1.7976598
• Log P: 1.2686374
• Molar Refractivity: 44.244 cm^3
• Polarizability: 17.027687 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 116-121°C; 118-121 °C(lit.); 120 - 122°C
• Hydrophobicity(logP): 1.031

Safety Information

• Storage Warning: IRRITANT
• 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; P280G-P305+P351+P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%; 97%; 98%
• Empirical Formula (Hill Notation): C8H8O3S

DETAILS

Sigma Aldrich - 574406

Packaging
5 g in glass bottle