2,3-dichloro-5-nitrobenzoic acid

• ChemBase ID: 285665
• Molecular Formular: C7H3Cl2NO4
• Molecular Mass: 236.00902
• Monoisotopic Mass: 234.94391294
• SMILES: c1(c(c(cc([N+](=O)[O-])c1)Cl)Cl)C(=O)O
• Canonical SMILES: [O-][N+](=O)c1cc(Cl)c(c(c1)C(=O)O)Cl
• InChI: InChI=1S/C7H3Cl2NO4/c8-5-2-3(10(13)14)1-4(6(5)9)7(11)12/h1-2H,(H,11,12)
• InChIKey: ZHQQQRTYWQXNSU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-dichloro-5-nitrobenzoic acid
• IUPAC Traditional name: 2,3-dichloro-5-nitrobenzoic acid
• Synonyms: 2,3-dichloro-5-nitrobenzoic acid

Database IDs

• MDL Number: MFCD12173031
• PubChem SID: 180671196
• PubChem CID: 22148801

CALCULATED PROPERTIES

• Acid pKa: 2.531235
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.08482658
• LogD (pH = 7.4): -0.7311297
• Log P: 2.7789023
• Molar Refractivity: 50.2485 cm^3
• Polarizability: 18.676378 Å^3
• Polar Surface Area: 83.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.59

Product Information

• Purity: 95%