2-(1-benzothiophen-2-yl)-2-oxoacetaldehyde hydrate

• ChemBase ID: 66248
• Molecular Formular: C10H8O3S
• Molecular Mass: 208.23372
• Monoisotopic Mass: 208.01941512
• SMILES: c1ccc2c(c1)cc(s2)C(=O)C=O.O
• Canonical SMILES: O=CC(=O)c1cc2c(s1)cccc2.O
• InChI: InChI=1S/C10H6O2S.H2O/c11-6-8(12)10-5-7-3-1-2-4-9(7)13-10;/h1-6H;1H2
• InChIKey: NWCCIQURMMHQAA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-benzothiophen-2-yl)-2-oxoacetaldehyde hydrate
• IUPAC Traditional name: 2-(1-benzothiophen-2-yl)-2-oxoacetaldehyde hydrate
• Synonyms: 2-Benzo[b]thiopheneglyoxal hydrate; 2-Benzo[b]thiopheneglyoxal hydrate 95%

Database IDs

• CAS Number: 1172075-67-0
• MDL Number: MFCD08705871
• PubChem SID: 162031987
• PubChem CID: 44118545

CALCULATED PROPERTIES

• Acid pKa: 13.0457115
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.6290283
• LogD (pH = 7.4): 2.6290274
• Log P: 2.6290283
• Molar Refractivity: 50.4413 cm^3
• Polarizability: 20.315615 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 95+%