1-bromo-4-chloro-2-fluoro-5-nitrobenzene

• ChemBase ID: 291302
• Molecular Formular: C6H2BrClFNO2
• Molecular Mass: 254.4409832
• Monoisotopic Mass: 252.89414621
• SMILES: O=[N+](c1c(Cl)cc(F)c(Br)c1)[O-]
• Canonical SMILES: [O-][N+](=O)c1cc(Br)c(cc1Cl)F
• InChI: InChI=1S/C6H2BrClFNO2/c7-3-1-6(10(11)12)4(8)2-5(3)9/h1-2H
• InChIKey: QVJCDJCNCFFOIC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromo-4-chloro-2-fluoro-5-nitrobenzene
• IUPAC Traditional name: 1-bromo-4-chloro-2-fluoro-5-nitrobenzene
• Synonyms: 1-Bromo-4-chloro-2-fluoro-5-nitrobenzene

Database IDs

• CAS Number: 1311197-88-2
• MDL Number: MFCD12024826
• PubChem SID: 180676833
• PubChem CID: 54758725

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.4287293
• LogD (pH = 7.4): 3.4287293
• Log P: 3.4287293
• Molar Refractivity: 45.0225 cm^3
• Polarizability: 17.158405 Å^3
• Polar Surface Area: 43.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%