1-(6-amino-2H-1,3-benzodioxol-5-yl)ethan-1-one

• ChemBase ID: 89532
• Molecular Formular: C9H9NO3
• Molecular Mass: 179.17266
• Monoisotopic Mass: 179.05824315
• SMILES: O=C(c1cc2c(cc1N)OCO2)C
• Canonical SMILES: CC(=O)c1cc2OCOc2cc1N
• InChI: InChI=1S/C9H9NO3/c1-5(11)6-2-8-9(3-7(6)10)13-4-12-8/h2-3H,4,10H2,1H3
• InChIKey: DWTHYSZSRJOMSC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(6-amino-2H-1,3-benzodioxol-5-yl)ethan-1-one
• IUPAC Traditional name: 1-(6-amino-2H-1,3-benzodioxol-5-yl)ethanone
• Synonyms: 1-(6-aminobenzo[d][1,3]dioxol-5-yl)ethanone; 5-Acetyl-6-amino-1,3-benzodioxole; 2'-Amino-4',5'-methylenedioxyacetophenone; 6'-Amino-3',4'-(methylenedioxy)acetophenone; 2'-氨基-4',5'-亚甲二氧基苯乙酮

Database IDs

• CAS Number: 28657-75-2
• EC Number: 249-131-7
• MDL Number: MFCD00075855
• PubChem SID: 162076412
• PubChem CID: 120000

CALCULATED PROPERTIES

• Acid pKa: 16.213448
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.9748083
• LogD (pH = 7.4): 0.9751959
• Log P: 0.97520083
• Molar Refractivity: 46.9281 cm^3
• Polarizability: 17.704037 Å^3
• Polar Surface Area: 61.55 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 170-174°C; 170-174°C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 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: 98%