methyl 5-bromo-2-methyl-3-nitrobenzoate

• ChemBase ID: 70998
• Molecular Formular: C9H8BrNO4
• Molecular Mass: 274.06812
• Monoisotopic Mass: 272.96366974
• SMILES: C(=O)(c1c(c(cc(c1)Br)[N+](=O)[O-])C)OC
• Canonical SMILES: COC(=O)c1cc(Br)cc(c1C)[N+](=O)[O-]
• InChI: InChI=1S/C9H8BrNO4/c1-5-7(9(12)15-2)3-6(10)4-8(5)11(13)14/h3-4H,1-2H3
• InChIKey: UPBDNPCJIJAMPI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-bromo-2-methyl-3-nitrobenzoate
• IUPAC Traditional name: methyl 5-bromo-2-methyl-3-nitrobenzoate
• Synonyms: Methyl 5-bromo-2-methyl-3-nitrobenzoate

Database IDs

• CAS Number: 220514-28-3
• MDL Number: MFCD07781280
• PubChem SID: 162036706
• PubChem CID: 24727998

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.198881
• LogD (pH = 7.4): 3.198881
• Log P: 3.198881
• Molar Refractivity: 57.0678 cm^3
• Polarizability: 21.460428 Å^3
• Polar Surface Area: 69.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 97%