4-(benzyloxy)-3-methoxy-5-nitrobenzoic acid

• ChemBase ID: 50962
• Molecular Formular: C15H13NO6
• Molecular Mass: 303.26682
• Monoisotopic Mass: 303.07428714
• SMILES: c1([N+](=O)[O-])c(c(cc(c1)C(=O)O)OC)OCc1ccccc1
• Canonical SMILES: COc1cc(cc(c1OCc1ccccc1)[N+](=O)[O-])C(=O)O
• InChI: InChI=1S/C15H13NO6/c1-21-13-8-11(15(17)18)7-12(16(19)20)14(13)22-9-10-5-3-2-4-6-10/h2-8H,9H2,1H3,(H,17,18)
• InChIKey: SHVWMGUFVKSAAO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(benzyloxy)-3-methoxy-5-nitrobenzoic acid
• IUPAC Traditional name: 4-(benzyloxy)-3-methoxy-5-nitrobenzoic acid
• Synonyms: 4-(benzyloxy)-3-methoxy-5-nitrobenzenecarboxylic acid; 4-(Benzyloxy)-3-methoxy-5-nitrobenzene-carboxylic acid; 2-(Benzyloxy)-5-carboxy-3-nitroanisole; 2-(Benzyloxy)-5-carboxy-3-methoxynitrobenzene; 4-(Benzyloxy)-3-methoxy-5-nitrobenzoic acid 95+%

Database IDs

• MDL Number: MFCD14584788
• PubChem SID: 162055725
• PubChem CID: 49757503

CALCULATED PROPERTIES

• Acid pKa: 3.7755606
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.2541404
• LogD (pH = 7.4): -0.2934922
• Log P: 2.9799435
• Molar Refractivity: 78.1779 cm^3
• Polarizability: 29.229395 Å^3
• Polar Surface Area: 101.58 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 200 - 202 °C; 200-202°C

Safety Information

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

Product Information

• Purity: >95%