4-(2-bromoethyl)-2-chloro-1-fluorobenzene

• ChemBase ID: 291683
• Molecular Formular: C8H7BrClF
• Molecular Mass: 237.4965832
• Monoisotopic Mass: 235.94036812
• SMILES: Fc1ccc(CCBr)cc1Cl
• Canonical SMILES: BrCCc1ccc(c(c1)Cl)F
• InChI: InChI=1S/C8H7BrClF/c9-4-3-6-1-2-8(11)7(10)5-6/h1-2,5H,3-4H2
• InChIKey: GXTAPCZZZBYYPK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-bromoethyl)-2-chloro-1-fluorobenzene
• IUPAC Traditional name: 4-(2-bromoethyl)-2-chloro-1-fluorobenzene
• Synonyms: 4-(2-Bromoethyl)-2-chloro-1-fluorobenzene

Database IDs

• CAS Number: 1260809-91-3
• MDL Number: MFCD11846560
• PubChem SID: 180677214
• PubChem CID: 53404109

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.781391
• LogD (pH = 7.4): 3.781391
• Log P: 3.781391
• Molar Refractivity: 48.6846 cm^3
• Polarizability: 18.385155 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%