methyl 2-(bromomethyl)-5-nitrobenzoate

• ChemBase ID: 293522
• Molecular Formular: C9H8BrNO4
• Molecular Mass: 274.06812
• Monoisotopic Mass: 272.96366974
• SMILES: O=C(OC)c1cc([N+](=O)[O-])ccc1CBr
• Canonical SMILES: COC(=O)c1cc(ccc1CBr)[N+](=O)[O-]
• InChI: InChI=1S/C9H8BrNO4/c1-15-9(12)8-4-7(11(13)14)3-2-6(8)5-10/h2-4H,5H2,1H3
• InChIKey: OAEABYNRBPCSQB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(bromomethyl)-5-nitrobenzoate
• IUPAC Traditional name: methyl 2-(bromomethyl)-5-nitrobenzoate
• Synonyms: METHYL 2-BROMOMETHYL-5-NITRO-BENZOATE; Methyl 2-(bromomethyl)-5-nitrobenzoate

Database IDs

• CAS Number: 90725-68-1
• MDL Number: MFCD04114313
• PubChem SID: 180679053
• PubChem CID: 14552709

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.6894443
• LogD (pH = 7.4): 2.6894443
• Log P: 2.6894443
• Molar Refractivity: 57.2542 cm^3
• Polarizability: 21.436434 Å^3
• Polar Surface Area: 69.44 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%