2-(benzyloxy)-5-nitrobenzoic acid

• ChemBase ID: 45029
• Molecular Formular: C14H11NO5
• Molecular Mass: 273.24084
• Monoisotopic Mass: 273.06372246
• SMILES: [N+](=O)(c1cc(C(=O)O)c(OCc2ccccc2)cc1)[O-]
• Canonical SMILES: OC(=O)c1cc(ccc1OCc1ccccc1)[N+](=O)[O-]
• InChI: InChI=1S/C14H11NO5/c16-14(17)12-8-11(15(18)19)6-7-13(12)20-9-10-4-2-1-3-5-10/h1-8H,9H2,(H,16,17)
• InChIKey: TWTZZVAECIFSEO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(benzyloxy)-5-nitrobenzoic acid
• IUPAC Traditional name: 2-(benzyloxy)-5-nitrobenzoic acid
• Synonyms: 2-(Benzyloxy)-5-nitrobenzenecarboxylic acid; 4-(Benzyloxy)-3-carboxynitrobenzene; 2-(Benzyloxy)-5-nitrobenzoic acid

Database IDs

• CAS Number: 874523-84-9
• MDL Number: MFCD00527903
• PubChem SID: 162049792
• PubChem CID: 820631

CALCULATED PROPERTIES

• Acid pKa: 3.2964864
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.9514255
• LogD (pH = 7.4): -0.2892279
• Log P: 3.1376147
• Molar Refractivity: 71.7147 cm^3
• Polarizability: 26.677252 Å^3
• Polar Surface Area: 92.35 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 167 - 169 °C; 167-169°C

Safety Information

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

Product Information

• Purity: >95%