4-formylphenyl 3-nitrobenzoate

• ChemBase ID: 228969
• Molecular Formular: C14H9NO5
• Molecular Mass: 271.22496
• Monoisotopic Mass: 271.04807239
• SMILES: [N+](=O)(c1cc(C(=O)Oc2ccc(C=O)cc2)ccc1)[O-]
• Canonical SMILES: O=Cc1ccc(cc1)OC(=O)c1cccc(c1)[N+](=O)[O-]
• InChI: InChI=1S/C14H9NO5/c16-9-10-4-6-13(7-5-10)20-14(17)11-2-1-3-12(8-11)15(18)19/h1-9H
• InChIKey: LHPZKPAQBMCACL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-formylphenyl 3-nitrobenzoate
• IUPAC Traditional name: 4-formylphenyl 3-nitrobenzoate
• Synonyms: 3-Nitro-benzoic acid 4-formyl-phenyl ester

Database IDs

• MDL Number: MFCD00429190
• PubChem SID: 164284879
• PubChem CID: 2132333

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.2871678
• LogD (pH = 7.4): 3.2871678
• Log P: 3.2871678
• Molar Refractivity: 71.7696 cm^3
• Polarizability: 26.28758 Å^3
• Polar Surface Area: 89.19 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 143 - 145°C
• Hydrophobicity(logP): 3.081

Product Information

• Purity: 95%