3-methoxy-5-nitrobenzoic acid

• ChemBase ID: 70706
• Molecular Formular: C8H7NO5
• Molecular Mass: 197.14488
• Monoisotopic Mass: 197.03242233
• SMILES: C(=O)(c1cc(cc(c1)[N+](=O)[O-])OC)O
• Canonical SMILES: COc1cc(cc(c1)C(=O)O)[N+](=O)[O-]
• InChI: InChI=1S/C8H7NO5/c1-14-7-3-5(8(10)11)2-6(4-7)9(12)13/h2-4H,1H3,(H,10,11)
• InChIKey: QXIIPLXNJAJOMR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 78238-12-7
• MDL Number: MFCD01318045
• PubChem SID: 162036419
• PubChem CID: 5300212

CALCULATED PROPERTIES

• Acid pKa: 3.2382329
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.82816017
• LogD (pH = 7.4): -2.0253277
• Log P: 1.4131416
• Molar Refractivity: 46.0979 cm^3
• Polarizability: 17.217045 Å^3
• Polar Surface Area: 89.67 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 191 - 193°C
• Hydrophobicity(logP): 1.987

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%