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

• ChemBase ID: 269548
• Molecular Formular: C8H6ClNO5
• Molecular Mass: 231.58994
• Monoisotopic Mass: 230.99344998
• SMILES: c1([N+](=O)[O-])c(c(C(=O)O)cc(c1)Cl)OC
• Canonical SMILES: COc1c(cc(cc1[N+](=O)[O-])Cl)C(=O)O
• InChI: InChI=1S/C8H6ClNO5/c1-15-7-5(8(11)12)2-4(9)3-6(7)10(13)14/h2-3H,1H3,(H,11,12)
• InChIKey: BNPVOSZKWOIXHK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12173033
• PubChem SID: 164325458
• PubChem CID: 43449069

CALCULATED PROPERTIES

• Acid pKa: 3.1519437
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.3051165
• LogD (pH = 7.4): -1.4363335
• Log P: 2.0171864
• Molar Refractivity: 51.9069 cm^3
• Polarizability: 19.201761 Å^3
• Polar Surface Area: 92.35 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 161 - 163°C
• Hydrophobicity(logP): 2.004

Product Information

• Purity: 95%