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

• ChemBase ID: 66247
• Molecular Formular: C10H8O4
• Molecular Mass: 192.16812
• Monoisotopic Mass: 192.04225874
• SMILES: C(=O)(C=O)c1oc2c(c1)cccc2.O
• Canonical SMILES: O=CC(=O)c1cc2c(o1)cccc2.O
• InChI: InChI=1S/C10H6O3.H2O/c11-6-8(12)10-5-7-3-1-2-4-9(7)13-10;/h1-6H;1H2
• InChIKey: JVZHUDOMODCNLO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-benzofuran-2-yl)-2-oxoacetaldehyde hydrate
• IUPAC Traditional name: 2-(1-benzofuran-2-yl)-2-oxoacetaldehyde hydrate
• Synonyms: Benzofuran-2-ylglyoxal hydrate 95%; 2-Benzofuranylglyoxal hydrate

Database IDs

• CAS Number: 131922-15-1
• MDL Number: MFCD08705870
• PubChem SID: 162031986
• PubChem CID: 44118544

CALCULATED PROPERTIES

• Acid pKa: 12.426852
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.6996886
• LogD (pH = 7.4): 1.6996855
• Log P: 1.6996886
• Molar Refractivity: 46.0357 cm^3
• Polarizability: 18.516926 Å^3
• Polar Surface Area: 47.28 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+%