2-oxo-2-(thiophen-2-yl)acetaldehyde

• ChemBase ID: 44836
• Molecular Formular: C6H4O2S
• Molecular Mass: 140.15976
• Monoisotopic Mass: 139.99320037
• SMILES: C(=O)(C=O)c1cccs1
• Canonical SMILES: O=CC(=O)c1cccs1
• InChI: InChI=1S/C6H4O2S/c7-4-5(8)6-2-1-3-9-6/h1-4H
• InChIKey: DBVGLIZLQMRBMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-oxo-2-(thiophen-2-yl)acetaldehyde
• IUPAC Traditional name: 2-oxo-2-(thiophen-2-yl)acetaldehyde
• Synonyms: 2-Thienylglyoxal monohydrate; 2-Thienylglyoxal

Database IDs

• CAS Number: 51445-63-7
• MDL Number: MFCD01359555
• PubChem SID: 162049599
• PubChem CID: 5272214

CALCULATED PROPERTIES

• Acid pKa: 13.168938
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.5334454
• LogD (pH = 7.4): 1.5334448
• Log P: 1.5334454
• Molar Refractivity: 34.207 cm^3
• Polarizability: 12.871218 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 78-82°C/5mm

Safety Information

• Storage Warning: IRRITANT; Moisture Sensitive
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95%