4,6-dichloro-5-nitropyridine-3-carboxylic acid

• ChemBase ID: 45205
• Molecular Formular: C6H2Cl2N2O4
• Molecular Mass: 236.99708
• Monoisotopic Mass: 235.93916191
• SMILES: c1([N+](=O)[O-])c(c(C(=O)O)cnc1Cl)Cl
• Canonical SMILES: [O-][N+](=O)c1c(Cl)ncc(c1Cl)C(=O)O
• InChI: InChI=1S/C6H2Cl2N2O4/c7-3-2(6(11)12)1-9-5(8)4(3)10(13)14/h1H,(H,11,12)
• InChIKey: OKCDFXJMQKCBKT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,6-dichloro-5-nitropyridine-3-carboxylic acid
• IUPAC Traditional name: 4,6-dichloro-5-nitropyridine-3-carboxylic acid
• Synonyms: 4,6-Dichloro-5-nitronicotinic acid

Database IDs

• MDL Number: MFCD13193097
• PubChem SID: 162049968
• PubChem CID: 45588079

CALCULATED PROPERTIES

• Acid pKa: 3.5826695
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.13066469
• LogD (pH = 7.4): -1.5676019
• Log P: 1.781407
• Molar Refractivity: 49.1529 cm^3
• Polarizability: 17.99499 Å^3
• Polar Surface Area: 96.01 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 217 - 220 °C; 217-220°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%