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

• ChemBase ID: 77807
• Molecular Formular: C6H6O3S
• Molecular Mass: 158.17504
• Monoisotopic Mass: 158.00376505
• SMILES: s1c(ccc1)C(=O)C=O.O
• Canonical SMILES: O=CC(=O)c1cccs1.O
• InChI: InChI=1S/C6H4O2S.H2O/c7-4-5(8)6-2-1-3-9-6;/h1-4H;1H2
• InChIKey: XVUUXSJGTMJGAX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-oxo-2-(thiophen-2-yl)acetaldehyde hydrate
• IUPAC Traditional name: 2-oxo-2-(thiophen-2-yl)acetaldehyde hydrate
• Synonyms: 2-Thiopheneglyoxal hydrate 95%

Database IDs

• CAS Number: 138380-43-5
• MDL Number: MFCD08705862
• PubChem SID: 162042672
• PubChem CID: 12250457

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

Safety Information

• Storage Warning: Irritant