5-chloro-2,4-dinitrobenzoic acid

• ChemBase ID: 296049
• Molecular Formular: C7H3ClN2O6
• Molecular Mass: 246.56152
• Monoisotopic Mass: 245.96796351
• SMILES: c1c(c(cc(c1Cl)[N+](=O)[O-])[N+](=O)[O-])C(=O)O
• Canonical SMILES: [O-][N+](=O)c1cc([N+](=O)[O-])c(cc1C(=O)O)Cl
• InChI: InChI=1S/C7H3ClN2O6/c8-4-1-3(7(11)12)5(9(13)14)2-6(4)10(15)16/h1-2H,(H,11,12)
• InChIKey: VVQOEJCXWMGEJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-2,4-dinitrobenzoic acid
• IUPAC Traditional name: 5-chloro-2,4-dinitrobenzoic acid
• Synonyms: 5-Chloro-2,4-dinitrobenzoic acid; 5-氯-2,4-二硝基苯甲酸

Database IDs

• CAS Number: 136833-36-8
• MDL Number: MFCD00091829
• PubChem SID: 180681580
• PubChem CID: 3727860

CALCULATED PROPERTIES

• Acid pKa: 0.5273188
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.3992538
• LogD (pH = 7.4): -1.4144288
• Log P: 2.1148417
• Molar Refractivity: 50.76 cm^3
• Polarizability: 18.799896 Å^3
• Polar Surface Area: 123.58 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 180-182°C

Safety Information

• European Hazard Symbols: X
• Risk Statements: 22-36/37/38
• Safety Statements: 26-36/37
• TSCA Listed: 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H301-H315-H319-H335
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A

Product Information

• Purity: 98%