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

• ChemBase ID: 253715
• Molecular Formular: C9H7NO5
• Molecular Mass: 209.15558
• Monoisotopic Mass: 209.03242233
• SMILES: c1([N+](=O)[O-])c(cc2c(c1)OCO2)C(=O)C
• Canonical SMILES: CC(=O)c1cc2OCOc2cc1[N+](=O)[O-]
• InChI: InChI=1S/C9H7NO5/c1-5(11)6-2-8-9(15-4-14-8)3-7(6)10(12)13/h2-3H,4H2,1H3
• InChIKey: BQONDGIXVHVIIR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(6-nitro-2H-1,3-benzodioxol-5-yl)ethan-1-one
• IUPAC Traditional name: 1-(6-nitro-2H-1,3-benzodioxol-5-yl)ethanone
• Synonyms: 1-(6-Nitro-1,3-benzodioxol-5-yl)ethanone; 4',5'-Methylenedioxy-2'-nitroacetophenone; 1-(6-nitro-1,3-benzodioxol-5-yl)ethanone; 4',5'-亚甲基二氧-2'-硝基苯乙酮

Database IDs

• CAS Number: 56136-84-6
• EC Number: 260-010-8
• MDL Number: MFCD00053045
• Beilstein Number: 199756
• PubChem SID: 164309625
• PubChem CID: 92022

CALCULATED PROPERTIES

• Acid pKa: 14.716743
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.094111
• LogD (pH = 7.4): 1.094111
• Log P: 1.094111
• Molar Refractivity: 48.5482 cm^3
• Polarizability: 18.556036 Å^3
• Polar Surface Area: 78.67 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 121 - 123°C; 121-123°C
• Hydrophobicity(logP): 1.067

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 95%; 98%