methyl 2-(4-bromo-2-nitrophenyl)acetate

• ChemBase ID: 91450
• Molecular Formular: C9H8BrNO4
• Molecular Mass: 274.06812
• Monoisotopic Mass: 272.96366974
• SMILES: Brc1cc(c(cc1)CC(=O)OC)[N+](=O)[O-]
• Canonical SMILES: COC(=O)Cc1ccc(cc1[N+](=O)[O-])Br
• InChI: InChI=1S/C9H8BrNO4/c1-15-9(12)4-6-2-3-7(10)5-8(6)11(13)14/h2-3,5H,4H2,1H3
• InChIKey: KHXUTOLCCFWPDH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(4-bromo-2-nitrophenyl)acetate
• IUPAC Traditional name: methyl 2-(4-bromo-2-nitrophenyl)acetate
• Synonyms: Methyl 4-bromo-2-nitrophenylacetate 98%

Database IDs

• MDL Number: MFCD09027267
• PubChem SID: 162078149
• PubChem CID: 15740598

CALCULATED PROPERTIES

• Acid pKa: 19.556515
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.465625
• LogD (pH = 7.4): 2.465625
• Log P: 2.465625
• Molar Refractivity: 57.0822 cm^3
• Polarizability: 21.547657 Å^3
• Polar Surface Area: 72.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant