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

• ChemBase ID: 78035
• Molecular Formular: C15H13NO6
• Molecular Mass: 303.26682
• Monoisotopic Mass: 303.07428714
• SMILES: [N+](=O)(c1cc(c(cc1C(=O)O)OC)OCc1ccccc1)[O-]
• Canonical SMILES: COc1cc(C(=O)O)c(cc1OCc1ccccc1)[N+](=O)[O-]
• InChI: InChI=1S/C15H13NO6/c1-21-13-7-11(15(17)18)12(16(19)20)8-14(13)22-9-10-5-3-2-4-6-10/h2-8H,9H2,1H3,(H,17,18)
• InChIKey: VTHHRADLOLKTLD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(benzyloxy)-5-methoxy-2-nitrobenzoic acid
• IUPAC Traditional name: 4-(benzyloxy)-5-methoxy-2-nitrobenzoic acid
• Synonyms: 2-(Benzyloxy)-5-carboxy-4-nitroansole; 4-(Benzyloxy)-5-methoxy-2-nitrobenzoic acid; 4-BENZYLOXY-5-METHOXY-2-NITRO-BENZOIC ACID

Database IDs

• CAS Number: 60547-92-4
• PubChem SID: 162042870
• PubChem CID: 10859633

CALCULATED PROPERTIES

• Acid pKa: 1.6955682
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.3646376
• LogD (pH = 7.4): -0.5466318
• Log P: 2.9799435
• Molar Refractivity: 77.1737 cm^3
• Polarizability: 29.229967 Å^3
• Polar Surface Area: 98.9 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: >110°C

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 98%