2,5-dinitrobenzoic acid

• ChemBase ID: 152252
• Molecular Formular: C7H4N2O6
• Molecular Mass: 212.11646
• Monoisotopic Mass: 212.00693586
• SMILES: c1cc(c(cc1[N+](=O)[O-])C(=O)O)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1ccc(c(c1)C(=O)O)[N+](=O)[O-]
• InChI: InChI=1S/C7H4N2O6/c10-7(11)5-3-4(8(12)13)1-2-6(5)9(14)15/h1-3H,(H,10,11)
• InChIKey: YKMDNKRCCODWMG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-dinitrobenzoic acid
• IUPAC Traditional name: 2,5-dinitrobenzoic acid
• Synonyms: 2,5-Dinitrobenzoic acid; 2,5-二硝基苯甲酸

Database IDs

• CAS Number: 610-28-6
• EC Number: 210-216-9
• MDL Number: MFCD00024256
• Beilstein Number: 1983247
• PubChem SID: 162246397; 24866097
• PubChem CID: 11879

CALCULATED PROPERTIES

• Acid pKa: 1.9037803
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.7498453
• LogD (pH = 7.4): -2.0140085
• Log P: 1.5107971
• Molar Refractivity: 47.9636 cm^3
• Polarizability: 16.761505 Å^3
• Polar Surface Area: 128.94 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 178-182 °C

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥95.0% (HPLC)
• Empirical Formula (Hill Notation): C7H4N2O6

DETAILS

Sigma Aldrich - 41920

Packaging
1 g in poly tube
5 g in poly bottle