methyl 5-hydroxy-2-nitrobenzoate

• ChemBase ID: 273660
• Molecular Formular: C8H7NO5
• Molecular Mass: 197.14488
• Monoisotopic Mass: 197.03242233
• SMILES: c1(c([N+](=O)[O-])ccc(c1)O)C(=O)OC
• Canonical SMILES: [O-][N+](=O)c1ccc(cc1C(=O)OC)O
• InChI: InChI=1S/C8H7NO5/c1-14-8(11)6-4-5(10)2-3-7(6)9(12)13/h2-4,10H,1H3
• InChIKey: VYLLCOXNYMTKMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00100487
• PubChem SID: 164329570
• PubChem CID: 12922678

CALCULATED PROPERTIES

• Acid pKa: 6.824944
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.593231
• LogD (pH = 7.4): 0.94888
• Log P: 1.6131417
• Molar Refractivity: 47.3889 cm^3
• Polarizability: 17.385485 Å^3
• Polar Surface Area: 92.35 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 101 - 103°C
• Hydrophobicity(logP): 1.822

Product Information

• Purity: 95%