4-chloro-2-methyl-5-nitrobenzoic acid

• ChemBase ID: 90578
• Molecular Formular: C8H6ClNO4
• Molecular Mass: 215.59054
• Monoisotopic Mass: 214.99853536
• SMILES: OC(=O)c1c(cc(c(c1)[N+](=O)[O-])Cl)C
• Canonical SMILES: [O-][N+](=O)c1cc(C(=O)O)c(cc1Cl)C
• InChI: InChI=1S/C8H6ClNO4/c1-4-2-6(9)7(10(13)14)3-5(4)8(11)12/h2-3H,1H3,(H,11,12)
• InChIKey: KKNSDWSYFJIEKU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-2-methyl-5-nitrobenzoic acid
• IUPAC Traditional name: 4-chloro-2-methyl-5-nitrobenzoic acid
• Synonyms: 4-Chloro-5-nitro-o-toluic acid; 2-Carboxy-5-chloro-4-nitrotoluene; 4-Chloro-2-methyl-5-nitrobenzoic acid 97+%

Database IDs

• CAS Number: 476660-41-0
• PubChem SID: 162077374
• PubChem CID: 10846366

CALCULATED PROPERTIES

• Acid pKa: 3.6271014
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.81907225
• LogD (pH = 7.4): -0.6451101
• Log P: 2.688279
• Molar Refractivity: 50.4849 cm^3
• Polarizability: 18.402628 Å^3
• Polar Surface Area: 83.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant