methyl 5-chloro-2-hydroxy-3-nitrobenzoate

• ChemBase ID: 269280
• Molecular Formular: C8H6ClNO5
• Molecular Mass: 231.58994
• Monoisotopic Mass: 230.99344998
• SMILES: c1([N+](=O)[O-])c(c(C(=O)OC)cc(c1)Cl)O
• Canonical SMILES: COC(=O)c1cc(Cl)cc(c1O)[N+](=O)[O-]
• InChI: InChI=1S/C8H6ClNO5/c1-15-8(12)5-2-4(9)3-6(7(5)11)10(13)14/h2-3,11H,1H3
• InChIKey: FIUDEVZDUKTMAC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-chloro-2-hydroxy-3-nitrobenzoate
• IUPAC Traditional name: methyl 5-chloro-2-hydroxy-3-nitrobenzoate
• Synonyms: methyl 5-chloro-2-hydroxy-3-nitrobenzoate

Database IDs

• MDL Number: MFCD00458678
• PubChem SID: 164325190
• PubChem CID: 235651

CALCULATED PROPERTIES

• Acid pKa: 6.3224664
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.8071115
• LogD (pH = 7.4): 1.8149215
• Log P: 2.8671863
• Molar Refractivity: 52.1937 cm^3
• Polarizability: 19.363777 Å^3
• Polar Surface Area: 92.35 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 163 - 165°C
• Hydrophobicity(logP): 3.112

Product Information

• Purity: 95%