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

• ChemBase ID: 290549
• Molecular Formular: C6H2BrClFNO2
• Molecular Mass: 254.4409832
• Monoisotopic Mass: 252.89414621
• SMILES: O=[N+](c1c(F)cc(Br)c(Cl)c1)[O-]
• Canonical SMILES: [O-][N+](=O)c1cc(Cl)c(cc1F)Br
• InChI: InChI=1S/C6H2BrClFNO2/c7-3-1-5(9)6(10(11)12)2-4(3)8/h1-2H
• InChIKey: DIPJMSNYGIUYII-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1027833-17-5
• MDL Number: MFCD11110551
• PubChem SID: 180676080
• PubChem CID: 10400105

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: 17.135647 Å^3
• Polar Surface Area: 43.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 97%