6,7-dinitro-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid

• ChemBase ID: 235601
• Molecular Formular: C9H6N2O8
• Molecular Mass: 270.15254
• Monoisotopic Mass: 270.01241516
• SMILES: c1(c([N+](=O)[O-])cc2c(c1C(=O)O)OCCO2)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1c(cc2c(c1C(=O)O)OCCO2)[N+](=O)[O-]
• InChI: InChI=1S/C9H6N2O8/c12-9(13)6-7(11(16)17)4(10(14)15)3-5-8(6)19-2-1-18-5/h3H,1-2H2,(H,12,13)
• InChIKey: KTGMPWDZMLQBHX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6,7-dinitro-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid
• IUPAC Traditional name: 6,7-dinitro-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid
• Synonyms: 6,7-dinitro-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid

Database IDs

• MDL Number: MFCD22196414
• PubChem SID: 164291511
• PubChem CID: 71755545

CALCULATED PROPERTIES

• Acid pKa: 1.3096426
• H Acceptors: 8
• H Donor: 1
• LogD (pH = 5.5): -2.4198077
• LogD (pH = 7.4): -2.5043464
• Log P: 1.0239296
• Molar Refractivity: 58.921 cm^3
• Polarizability: 21.219345 Å^3
• Polar Surface Area: 147.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 210 - 212°C
• Hydrophobicity(logP): 1.343

Product Information

• Purity: 95%