methyl 2-(4-bromophenyl)-5-nitrobenzoate

• ChemBase ID: 41779
• Molecular Formular: C14H10BrNO4
• Molecular Mass: 336.1375
• Monoisotopic Mass: 334.97931981
• SMILES: c1c(ccc(c1)c1c(cc(cc1)[N+](=O)[O-])C(=O)OC)Br
• Canonical SMILES: COC(=O)c1cc(ccc1c1ccc(cc1)Br)[N+](=O)[O-]
• InChI: InChI=1S/C14H10BrNO4/c1-20-14(17)13-8-11(16(18)19)6-7-12(13)9-2-4-10(15)5-3-9/h2-8H,1H3
• InChIKey: KPPXSCRLTHKKED-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(4-bromophenyl)-5-nitrobenzoate
• IUPAC Traditional name: methyl 2-(4-bromophenyl)-5-nitrobenzoate
• Synonyms: Methyl 4'-bromo-4-nitro[1,1'-biphenyl]-2-carboxylate

Database IDs

• MDL Number: MFCD08056637
• PubChem SID: 162046542
• PubChem CID: 18526013

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.332685
• LogD (pH = 7.4): 4.332685
• Log P: 4.332685
• Molar Refractivity: 78.167 cm^3
• Polarizability: 30.343958 Å^3
• Polar Surface Area: 72.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 117 - 119 °C; 117-119°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%