2-chloro-3,5-dinitrobenzoic acid

• ChemBase ID: 288398
• Molecular Formular: C7H3ClN2O6
• Molecular Mass: 246.56152
• Monoisotopic Mass: 245.96796351
• SMILES: O=C(O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1Cl
• Canonical SMILES: [O-][N+](=O)c1cc(C(=O)O)c(c(c1)[N+](=O)[O-])Cl
• InChI: InChI=1S/C7H3ClN2O6/c8-6-4(7(11)12)1-3(9(13)14)2-5(6)10(15)16/h1-2H,(H,11,12)
• InChIKey: ADTKEYLCJYYHHH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-3,5-dinitrobenzoic acid
• IUPAC Traditional name: 2-chloro-3,5-dinitrobenzoic acid
• Synonyms: 2-Chloro-3,5-dinitrobenzoic acid; 2-Chloro-3,5-dinitrobenzoic acid; 2-氯-3,5-二硝基苯甲酸

Database IDs

• CAS Number: 2497-91-8
• EC Number: 219-684-9
• MDL Number: MFCD00007070
• Beilstein Number: 2146480
• PubChem SID: 180673929
• PubChem CID: 17247

CALCULATED PROPERTIES

• Acid pKa: 1.9339064
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.1316408
• LogD (pH = 7.4): -1.4096309
• Log P: 2.1148417
• Molar Refractivity: 50.76 cm^3
• Polarizability: 18.812033 Å^3
• Polar Surface Area: 123.58 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 196-201°C

Safety Information

• RTECS: DG4996500
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%; 97% (dry wt.), may cont. up to ca 5% water