2-(2H-1,3-benzodioxol-5-yl)-2-oxoacetaldehyde hydrate

• ChemBase ID: 15503
• Molecular Formular: C9H8O5
• Molecular Mass: 196.15682
• Monoisotopic Mass: 196.03717336
• SMILES: C(=O)(C=O)c1ccc2c(c1)OCO2.O
• Canonical SMILES: O=CC(=O)c1ccc2c(c1)OCO2.O
• InChI: InChI=1S/C9H6O4.H2O/c10-4-7(11)6-1-2-8-9(3-6)13-5-12-8;/h1-4H,5H2;1H2
• InChIKey: ZETZLJWJCYEROP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2H-1,3-benzodioxol-5-yl)-2-oxoacetaldehyde hydrate
• IUPAC Traditional name: 2-(2H-1,3-benzodioxol-5-yl)-2-oxoacetaldehyde hydrate
• Synonyms: 3,4-Methylenedioxyphenylglyoxal hydrate 95%; 3,4-(Methylenedioxy)phenylglyoxal hydrate; 3,4-(Methylenedioxy)phenylglyoxal hydrate; 2-(Benzo[d][1,3]dioxol-5-yl)-2-oxoacetaldehyde hydrate; 3,4-(亚甲二氧基)苯基乙二醛 水合物

Database IDs

• CAS Number: 65709-23-1; 362609-92-5
• EC Number: 000-000-0
• MDL Number: MFCD06801031
• Beilstein Number: 7703971
• PubChem SID: 160978810
• PubChem CID: 15608490

CALCULATED PROPERTIES

• Acid pKa: 14.324987
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.2437974
• LogD (pH = 7.4): 1.2437974
• Log P: 1.2437974
• Molar Refractivity: 43.084 cm^3
• Polarizability: 16.668705 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 127-131°C; 127-131°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• 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+%; 97%; 97%, dry wt basis; 98%