ethyl 3-bromo-5-nitrobenzoate

• ChemBase ID: 70530
• Molecular Formular: C9H8BrNO4
• Molecular Mass: 274.06812
• Monoisotopic Mass: 272.96366974
• SMILES: C(=O)(c1cc(cc(c1)[N+](=O)[O-])Br)OCC
• Canonical SMILES: CCOC(=O)c1cc(Br)cc(c1)[N+](=O)[O-]
• InChI: InChI=1S/C9H8BrNO4/c1-2-15-9(12)6-3-7(10)5-8(4-6)11(13)14/h3-5H,2H2,1H3
• InChIKey: PUBVWGDKFHIPRR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-bromo-5-nitrobenzoate
• IUPAC Traditional name: ethyl 3-bromo-5-nitrobenzoate
• Synonyms: Ethyl 3-bromo-5-nitrobenzoate; Ethyl 3-bromo-5-nitrobenzoate 98%

Database IDs

• CAS Number: 690260-94-7
• MDL Number: MFCD09258760
• PubChem SID: 162036245
• PubChem CID: 26966738

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.0422676
• LogD (pH = 7.4): 3.0422676
• Log P: 3.0422676
• Molar Refractivity: 56.7752 cm^3
• Polarizability: 21.525135 Å^3
• Polar Surface Area: 69.44 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

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

Product Information

• Purity: 95+%