methyl 4-(3-amino-4-nitrophenoxy)benzoate

• ChemBase ID: 41443
• Molecular Formular: C14H12N2O5
• Molecular Mass: 288.25548
• Monoisotopic Mass: 288.07462149
• SMILES: c1c(ccc(c1)Oc1cc(c(cc1)[N+](=O)[O-])N)C(=O)OC
• Canonical SMILES: COC(=O)c1ccc(cc1)Oc1ccc(c(c1)N)[N+](=O)[O-]
• InChI: InChI=1S/C14H12N2O5/c1-20-14(17)9-2-4-10(5-3-9)21-11-6-7-13(16(18)19)12(15)8-11/h2-8H,15H2,1H3
• InChIKey: QGZAYLJMNHOFQK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-(3-amino-4-nitrophenoxy)benzoate
• IUPAC Traditional name: methyl 4-(3-amino-4-nitrophenoxy)benzoate
• Synonyms: methyl 4-(3-amino-4-nitrophenoxy)benzenecarboxylate; Methyl 4-(3-amino-4-nitrophenoxy)-benzenecarboxylate

Database IDs

• MDL Number: MFCD03425772
• PubChem SID: 162046206
• PubChem CID: 2763961

CALCULATED PROPERTIES

• Acid pKa: 14.808471
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.238068
• LogD (pH = 7.4): 3.238068
• Log P: 3.238068
• Molar Refractivity: 76.3492 cm^3
• Polarizability: 28.138166 Å^3
• Polar Surface Area: 107.37 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 175 °C; 175°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%