6,7-dibromo-8-nitro-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid

• ChemBase ID: 271919
• Molecular Formular: C9H5Br2NO6
• Molecular Mass: 382.9471
• Monoisotopic Mass: 380.84836089
• SMILES: c1(c2c(c(c(c1Br)Br)C(=O)O)OCCO2)[N+](=O)[O-]
• Canonical SMILES: OC(=O)c1c2OCCOc2c(c(c1Br)Br)[N+](=O)[O-]
• InChI: InChI=1S/C9H5Br2NO6/c10-4-3(9(13)14)7-8(18-2-1-17-7)6(5(4)11)12(15)16/h1-2H2,(H,13,14)
• InChIKey: MVYGNUFUGOZHQE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6,7-dibromo-8-nitro-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid
• IUPAC Traditional name: 6,7-dibromo-8-nitro-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid
• Synonyms: 6,7-dibromo-8-nitro-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid

Database IDs

• MDL Number: MFCD09261179
• PubChem SID: 164327829
• PubChem CID: 20544759

CALCULATED PROPERTIES

• Acid pKa: 2.074736
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.55193335
• LogD (pH = 7.4): -0.901124
• Log P: 2.6214507
• Molar Refractivity: 66.8419 cm^3
• Polarizability: 25.397223 Å^3
• Polar Surface Area: 101.58 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.578

Product Information

• Purity: 95%