methyl 2-(bromomethyl)-3,5-dinitrobenzoate

• ChemBase ID: 812845
• Molecular Formular: C9H7BrN2O6
• Molecular Mass: 319.06568
• Monoisotopic Mass: 317.94874795
• SMILES: c1(C(=O)OC)c(c(cc(c1)[N+](=O)[O-])[N+](=O)[O-])CBr
• Canonical SMILES: COC(=O)c1cc(cc(c1CBr)[N+](=O)[O-])[N+](=O)[O-]
• InChI: InChI=1S/C9H7BrN2O6/c1-18-9(13)6-2-5(11(14)15)3-8(12(16)17)7(6)4-10/h2-3H,4H2,1H3
• InChIKey: OZTMRDHUKBJZEB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(bromomethyl)-3,5-dinitrobenzoate
• IUPAC Traditional name: methyl 2-(bromomethyl)-3,5-dinitrobenzoate
• Synonyms: METHYL 2-BROMOMETHYL-3,5-DINITRO-BENZOATE

Database IDs

• CAS Number: 153754-31-5

CALCULATED PROPERTIES

• Acid pKa: 17.169128
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.6294286
• LogD (pH = 7.4): 2.6294286
• Log P: 2.6294286
• Molar Refractivity: 63.5747 cm^3
• Polarizability: 23.57918 Å^3
• Polar Surface Area: 112.58 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%