methyl 4-amino-3-bromo-5-nitrobenzoate

• ChemBase ID: 39896
• Molecular Formular: C8H7BrN2O4
• Molecular Mass: 275.05618
• Monoisotopic Mass: 273.95891871
• SMILES: c1c(c(c(cc1C(=O)OC)Br)N)[N+](=O)[O-]
• Canonical SMILES: COC(=O)c1cc(Br)c(c(c1)[N+](=O)[O-])N
• InChI: InChI=1S/C8H7BrN2O4/c1-15-8(12)4-2-5(9)7(10)6(3-4)11(13)14/h2-3H,10H2,1H3
• InChIKey: PRTLMEWWYBJZPN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-amino-3-bromo-5-nitrobenzoate
• IUPAC Traditional name: methyl 4-amino-3-bromo-5-nitrobenzoate
• Synonyms: Methyl 4-amino-3-bromo-5-nitrobenzoate; Methyl 4-amino-3-bromo-5-nitrobenzenecarboxylate

Database IDs

• CAS Number: 105655-17-2
• MDL Number: MFCD08443938
• PubChem SID: 161003203
• PubChem CID: 13685347

CALCULATED PROPERTIES

• Acid pKa: 12.959759
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.5065336
• LogD (pH = 7.4): 2.5065324
• Log P: 2.5065336
• Molar Refractivity: 57.7312 cm^3
• Polarizability: 20.922153 Å^3
• Polar Surface Area: 98.14 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 108 - 110 °C; 108-110°C

Safety Information

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

Product Information

• Purity: >95%