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

• ChemBase ID: 51323
• Molecular Formular: C15H13NO6
• Molecular Mass: 303.26682
• Monoisotopic Mass: 303.07428714
• SMILES: c1([N+](=O)[O-])c(c(C(=O)O)cc(c1)OC)OCc1ccccc1
• Canonical SMILES: COc1cc([N+](=O)[O-])c(c(c1)C(=O)O)OCc1ccccc1
• InChI: InChI=1S/C15H13NO6/c1-21-11-7-12(15(17)18)14(13(8-11)16(19)20)22-9-10-5-3-2-4-6-10/h2-8H,9H2,1H3,(H,17,18)
• InChIKey: RBJBSBKZKPBLTP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16140333
• PubChem SID: 162056086
• PubChem CID: 49757536

CALCULATED PROPERTIES

• Acid pKa: 3.0710433
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.58252984
• LogD (pH = 7.4): -0.4855826
• Log P: 2.9799435
• Molar Refractivity: 78.1779 cm^3
• Polarizability: 29.229761 Å^3
• Polar Surface Area: 101.58 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 134 - 135 °C; 134-135°C

Safety Information

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

Product Information

• Purity: >95%