3-bromo-1-chloro-4-methoxy-2,5-dinitrobenzene

• ChemBase ID: 253178
• Molecular Formular: C7H4BrClN2O5
• Molecular Mass: 311.47406
• Monoisotopic Mass: 309.89921092
• SMILES: c1([N+](=O)[O-])c(c(c([N+](=O)[O-])c(c1)Cl)Br)OC
• Canonical SMILES: COc1c(cc(c(c1Br)[N+](=O)[O-])Cl)[N+](=O)[O-]
• InChI: InChI=1S/C7H4BrClN2O5/c1-16-7-4(10(12)13)2-3(9)6(5(7)8)11(14)15/h2H,1H3
• InChIKey: CLRRHFYLLKMFLL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-1-chloro-4-methoxy-2,5-dinitrobenzene
• IUPAC Traditional name: 3-bromo-1-chloro-4-methoxy-2,5-dinitrobenzene
• Synonyms: 2-bromo-4-chloro-3,6-dinitrophenyl methyl ether

Database IDs

• MDL Number: MFCD08729236
• PubChem SID: 164309088
• PubChem CID: 16227673

CALCULATED PROPERTIES

• Acid pKa: 19.673382
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.0683403
• LogD (pH = 7.4): 3.0683403
• Log P: 3.0683403
• Molar Refractivity: 59.5982 cm^3
• Polarizability: 21.963194 Å^3
• Polar Surface Area: 100.87 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.841

Product Information

• Purity: 95%