ethyl 2-bromo-5-nitrobenzoate

• ChemBase ID: 70283
• Molecular Formular: C9H8BrNO4
• Molecular Mass: 274.06812
• Monoisotopic Mass: 272.96366974
• SMILES: C(=O)(c1c(ccc(c1)[N+](=O)[O-])Br)OCC
• Canonical SMILES: [O-][N+](=O)c1cc(C(=O)OCC)c(cc1)Br
• InChI: InChI=1S/C9H8BrNO4/c1-2-15-9(12)7-5-6(11(13)14)3-4-8(7)10/h3-5H,2H2,1H3
• InChIKey: YCHNRCVNPZZVED-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-bromo-5-nitrobenzoate
• IUPAC Traditional name: ethyl 2-bromo-5-nitrobenzoate
• Synonyms: Ethyl 2-bromo-5-nitrobenzoate

Database IDs

• CAS Number: 208176-31-2
• MDL Number: MFCD12025203
• PubChem SID: 162036006
• PubChem CID: 21190843

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: 21.527533 Å^3
• Polar Surface Area: 69.44 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 97%