2-(7-nitro-2,3-dihydro-1,4-benzodioxin-6-yl)acetic acid

• ChemBase ID: 285236
• Molecular Formular: C10H9NO6
• Molecular Mass: 239.18156
• Monoisotopic Mass: 239.04298701
• SMILES: [N+](=O)(c1c(cc2c(c1)OCCO2)CC(=O)O)[O-]
• Canonical SMILES: OC(=O)Cc1cc2OCCOc2cc1[N+](=O)[O-]
• InChI: InChI=1S/C10H9NO6/c12-10(13)4-6-3-8-9(17-2-1-16-8)5-7(6)11(14)15/h3,5H,1-2,4H2,(H,12,13)
• InChIKey: YXBNHCODFVRXJK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(7-nitro-2,3-dihydro-1,4-benzodioxin-6-yl)acetic acid
• IUPAC Traditional name: (7-nitro-2,3-dihydro-1,4-benzodioxin-6-yl)acetic acid
• Synonyms: 2-(7-nitro-2,3-dihydro-1,4-benzodioxin-6-yl)acetic acid

Database IDs

• MDL Number: MFCD19374245
• PubChem SID: 180670767
• PubChem CID: 56828116

CALCULATED PROPERTIES

• Acid pKa: 2.8165772
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.5623375
• LogD (pH = 7.4): -2.4286127
• Log P: 1.0641109
• Molar Refractivity: 55.6477 cm^3
• Polarizability: 20.9173 Å^3
• Polar Surface Area: 101.58 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 219 - 221°C
• Hydrophobicity(logP): 1.281

Product Information

• Purity: 95%