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

• ChemBase ID: 50775
• Molecular Formular: C9H9NO5
• Molecular Mass: 211.17146
• Monoisotopic Mass: 211.04807239
• SMILES: c1([N+](=O)[O-])c(c(C(=O)OC)cc(c1)C)O
• Canonical SMILES: COC(=O)c1cc(C)cc(c1O)[N+](=O)[O-]
• InChI: InChI=1S/C9H9NO5/c1-5-3-6(9(12)15-2)8(11)7(4-5)10(13)14/h3-4,11H,1-2H3
• InChIKey: ZQGOQALTCFDIHN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-hydroxy-5-methyl-3-nitrobenzoate
• IUPAC Traditional name: methyl 2-hydroxy-5-methyl-3-nitrobenzoate
• Synonyms: Methyl 2-hydroxy-5-methyl-3-nitrobenzenecarboxylate; 2-Hydroxy-3-(methoxycarbonyl)-5-methylnitrobenzene; Methyl 2-hydroxy-5-methyl-3-nitrobenzoate 95+%

Database IDs

• CAS Number: 67191-44-0
• MDL Number: MFCD14560553
• PubChem SID: 162055538
• PubChem CID: 12571280

CALCULATED PROPERTIES

• Acid pKa: 7.1909075
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.7679036
• LogD (pH = 7.4): 2.3664212
• Log P: 2.776563
• Molar Refractivity: 52.4301 cm^3
• Polarizability: 19.128983 Å^3
• Polar Surface Area: 92.35 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 146 - 148 °C; 146-148°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%