3-chloro-2-methyl-6-nitrobenzoic acid

• ChemBase ID: 292589
• Molecular Formular: C8H6ClNO4
• Molecular Mass: 215.59054
• Monoisotopic Mass: 214.99853536
• SMILES: Cc1c(C(=O)O)c(ccc1Cl)[N+](=O)[O-]
• Canonical SMILES: OC(=O)c1c(ccc(c1C)Cl)[N+](=O)[O-]
• InChI: InChI=1S/C8H6ClNO4/c1-4-5(9)2-3-6(10(13)14)7(4)8(11)12/h2-3H,1H3,(H,11,12)
• InChIKey: FHWPBBMYWHFORO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-2-methyl-6-nitrobenzoic acid
• IUPAC Traditional name: 3-chloro-2-methyl-6-nitrobenzoic acid
• Synonyms: 3-Chloro-2-methyl-6-nitrobenzoic acid

Database IDs

• CAS Number: 86315-08-4
• PubChem SID: 180678120
• PubChem CID: 20455681

CALCULATED PROPERTIES

• Acid pKa: 1.387171
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.7405074
• LogD (pH = 7.4): -0.8397644
• Log P: 2.688279
• Molar Refractivity: 49.4807 cm^3
• Polarizability: 18.376179 Å^3
• Polar Surface Area: 80.44 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%