5-chloro-3-methoxy-2-nitrobenzoic acid

• ChemBase ID: 58439
• Molecular Formular: C8H6ClNO5
• Molecular Mass: 231.58994
• Monoisotopic Mass: 230.99344998
• SMILES: c1c(cc(c(c1C(=O)O)[N+](=O)[O-])OC)Cl
• Canonical SMILES: COc1cc(Cl)cc(c1[N+](=O)[O-])C(=O)O
• InChI: InChI=1S/C8H6ClNO5/c1-15-6-3-4(9)2-5(8(11)12)7(6)10(13)14/h2-3H,1H3,(H,11,12)
• InChIKey: NUKXWIGUCWZDSG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-3-methoxy-2-nitrobenzoic acid
• IUPAC Traditional name: 5-chloro-3-methoxy-2-nitrobenzoic acid
• Synonyms: 5-Chloro-3-methoxy-2-nitrobenzoic acid

Database IDs

• MDL Number: MFCD03428565
• PubChem SID: 162063202
• PubChem CID: 24721180

CALCULATED PROPERTIES

• Acid pKa: 1.9005836
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.2449282
• LogD (pH = 7.4): -1.5076534
• Log P: 2.0171864
• Molar Refractivity: 51.9069 cm^3
• Polarizability: 19.211735 Å^3
• Polar Surface Area: 92.35 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false