methyl 3-(benzyloxy)-4-nitrobenzoate

• ChemBase ID: 44024
• Molecular Formular: C15H13NO5
• Molecular Mass: 287.26742
• Monoisotopic Mass: 287.07937252
• SMILES: [N+](=O)(c1c(cc(C(=O)OC)cc1)OCc1ccccc1)[O-]
• Canonical SMILES: COC(=O)c1ccc(c(c1)OCc1ccccc1)[N+](=O)[O-]
• InChI: InChI=1S/C15H13NO5/c1-20-15(17)12-7-8-13(16(18)19)14(9-12)21-10-11-5-3-2-4-6-11/h2-9H,10H2,1H3
• InChIKey: HQCJSGXSVJQJRW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-(benzyloxy)-4-nitrobenzoate
• IUPAC Traditional name: methyl 3-(benzyloxy)-4-nitrobenzoate
• Synonyms: Methyl 3-(benzyloxy)-4-nitrobenzenecarboxylate; Methyl 3-(benzyloxy)-4-nitrobenzoate

Database IDs

• CAS Number: 209528-69-8
• MDL Number: MFCD12827787
• PubChem SID: 162048787
• PubChem CID: 15054012

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.4835088
• LogD (pH = 7.4): 3.4835088
• Log P: 3.4835088
• Molar Refractivity: 76.4838 cm^3
• Polarizability: 28.753593 Å^3
• Polar Surface Area: 81.35 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 92 - 94 °C; 92-94°C

Safety Information

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

Product Information

• Purity: >95%