2,4-dichloro-3,5-dinitrobenzoic acid

• ChemBase ID: 108636
• Molecular Formular: C7H2Cl2N2O6
• Molecular Mass: 281.00658
• Monoisotopic Mass: 279.92899115
• SMILES: OC(=O)c1c(Cl)c(c(Cl)c(c1)[N+](=O)[O-])[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1cc(C(=O)O)c(c(c1Cl)[N+](=O)[O-])Cl
• InChI: InChI=1S/C7H2Cl2N2O6/c8-4-2(7(12)13)1-3(10(14)15)5(9)6(4)11(16)17/h1H,(H,12,13)
• InChIKey: OCJYCLPVZHBZRL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-dichloro-3,5-dinitrobenzoic acid
• IUPAC Traditional name: 2,4-dichloro-3,5-dinitrobenzoic acid
• Synonyms: 2,4-Dichloro-3,5-dinitrobenzoic acid; 2,4-DICHLORO 3,5-DINITROBENZOIC ACID; 2,4-二氯-3,5-二硝基苯甲酸

Database IDs

• CAS Number: 52729-03-0
• EC Number: 258-136-3
• MDL Number: MFCD00010131
• PubChem SID: 162088912; 24893998
• PubChem CID: 96497

CALCULATED PROPERTIES

• Acid pKa: 2.4786758
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.18546261
• LogD (pH = 7.4): -0.79331744
• Log P: 2.7188864
• Molar Refractivity: 57.5732 cm^3
• Polarizability: 20.886276 Å^3
• Polar Surface Area: 128.94 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 212-213 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39

Product Information

• Purity: 95%
• Linear Formula: Cl2C6H(NO2)2CO2H

DETAILS

MP Biomedicals - 05208148

MP Biomedicals Rare Chemical collection

Sigma Aldrich - D60850

Packaging
25 g in glass bottle