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

• ChemBase ID: 269051
• Molecular Formular: C9H7NO6
• Molecular Mass: 225.15498
• Monoisotopic Mass: 225.02733695
• SMILES: c1(c2c(cc([N+](=O)[O-])c1)OCCO2)C(=O)O
• Canonical SMILES: OC(=O)c1cc(cc2c1OCCO2)[N+](=O)[O-]
• InChI: InChI=1S/C9H7NO6/c11-9(12)6-3-5(10(13)14)4-7-8(6)16-2-1-15-7/h3-4H,1-2H2,(H,11,12)
• InChIKey: AVKRNLXCZBBZMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12106351
• PubChem SID: 164324961
• PubChem CID: 12464533

CALCULATED PROPERTIES

• Acid pKa: 3.065819
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.318287
• LogD (pH = 7.4): -2.382292
• Log P: 1.0839454
• Molar Refractivity: 51.5963 cm^3
• Polarizability: 19.09187 Å^3
• Polar Surface Area: 101.58 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 248 - 250°C
• Hydrophobicity(logP): 1.893

Product Information

• Purity: 95%