4-(3,5-dinitrophenoxy)benzoic acid

• ChemBase ID: 34467
• Molecular Formular: C13H8N2O7
• Molecular Mass: 304.21182
• Monoisotopic Mass: 304.03315061
• SMILES: c1(cc(cc(c1)[N+](=O)[O-])Oc1ccc(cc1)C(=O)O)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1cc(Oc2ccc(cc2)C(=O)O)cc(c1)[N+](=O)[O-]
• InChI: InChI=1S/C13H8N2O7/c16-13(17)8-1-3-11(4-2-8)22-12-6-9(14(18)19)5-10(7-12)15(20)21/h1-7H,(H,16,17)
• InChIKey: ATFCAZVCTUZJIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3,5-dinitrophenoxy)benzoic acid
• IUPAC Traditional name: 4-(3,5-dinitrophenoxy)benzoic acid
• Synonyms: 4-(3,5-Dinitrophenoxy)benzoic acid

Database IDs

• MDL Number: MFCD12027077
• PubChem SID: 160997774
• PubChem CID: 14935014

CALCULATED PROPERTIES

• Acid pKa: 4.2980485
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.7847141
• LogD (pH = 7.4): 0.0466707
• Log P: 3.0110843
• Molar Refractivity: 74.2044 cm^3
• Polarizability: 26.925594 Å^3
• Polar Surface Area: 138.17 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false