methyl 2-(4-formylphenoxymethyl)-3-nitrobenzoate

• ChemBase ID: 41535
• Molecular Formular: C16H13NO6
• Molecular Mass: 315.27752
• Monoisotopic Mass: 315.07428714
• SMILES: c1ccc(c(c1C(=O)OC)COc1ccc(cc1)C=O)[N+](=O)[O-]
• Canonical SMILES: O=Cc1ccc(cc1)OCc1c(cccc1[N+](=O)[O-])C(=O)OC
• InChI: InChI=1S/C16H13NO6/c1-22-16(19)13-3-2-4-15(17(20)21)14(13)10-23-12-7-5-11(9-18)6-8-12/h2-9H,10H2,1H3
• InChIKey: WERIKBPHHNHSCC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(4-formylphenoxymethyl)-3-nitrobenzoate
• IUPAC Traditional name: methyl 2-(4-formylphenoxymethyl)-3-nitrobenzoate
• Synonyms: Methyl 2-[(4-formylphenoxy)methyl]-3-nitrobenzenecarboxylate; Methyl 2-[(4-formylphenoxy)methyl]-3-nitrobenzoate

Database IDs

• CAS Number: 885949-38-2
• MDL Number: MFCD06200975
• PubChem SID: 162046298
• PubChem CID: 2764005

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.196011
• LogD (pH = 7.4): 3.196011
• Log P: 3.196011
• Molar Refractivity: 83.0678 cm^3
• Polarizability: 30.68064 Å^3
• Polar Surface Area: 98.42 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 63 - 65 °C; 63-65°C

Safety Information

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

Product Information

• Purity: > 95%; >95%