3-(benzyloxy)-4-nitrobenzoic acid

• ChemBase ID: 61849
• Molecular Formular: C14H11NO5
• Molecular Mass: 273.24084
• Monoisotopic Mass: 273.06372246
• SMILES: [N+](=O)(c1c(cc(C(=O)O)cc1)OCc1ccccc1)[O-]
• Canonical SMILES: OC(=O)c1ccc(c(c1)OCc1ccccc1)[N+](=O)[O-]
• InChI: InChI=1S/C14H11NO5/c16-14(17)11-6-7-12(15(18)19)13(8-11)20-9-10-4-2-1-3-5-10/h1-8H,9H2,(H,16,17)
• InChIKey: YNHGQAXYDLCNSS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(benzyloxy)-4-nitrobenzoic acid
• IUPAC Traditional name: 3-(benzyloxy)-4-nitrobenzoic acid
• Synonyms: 3-(Benzyloxy)-4-nitrobenzenecarboxylic acid

Database IDs

• CAS Number: 14617-29-9
• MDL Number: MFCD14543034
• PubChem SID: 162027588
• PubChem CID: 22504043

CALCULATED PROPERTIES

• Acid pKa: 3.4020581
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.052009
• LogD (pH = 7.4): -0.2647798
• Log P: 3.1376147
• Molar Refractivity: 71.7147 cm^3
• Polarizability: 26.678858 Å^3
• Polar Surface Area: 92.35 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 211 - 213 °C; 211-213°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%