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

• ChemBase ID: 810584
• Molecular Formular: C9H8BrNO4
• Molecular Mass: 274.06812
• Monoisotopic Mass: 272.96366974
• SMILES: c1(C(=O)OC)cc(c(c(c1)[N+](=O)[O-])C)Br
• Canonical SMILES: COC(=O)c1cc(Br)c(c(c1)[N+](=O)[O-])C
• InChI: InChI=1S/C9H8BrNO4/c1-5-7(10)3-6(9(12)15-2)4-8(5)11(13)14/h3-4H,1-2H3
• InChIKey: NKUYYWCQLGHYLF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-bromo-4-methyl-5-nitrobenzoate
• IUPAC Traditional name: methyl 3-bromo-4-methyl-5-nitrobenzoate
• Synonyms: 3-BROMO-4-METHYL-5-NITROBENZOIC ACID METHYL ESTER

Database IDs

• CAS Number: 223519-08-2

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: 21.460781 Å^3
• Polar Surface Area: 69.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%