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

• ChemBase ID: 262145
• Molecular Formular: C8H7BrClF
• Molecular Mass: 237.4965832
• Monoisotopic Mass: 235.94036812
• SMILES: c1(cc(ccc1F)C(Br)C)Cl
• Canonical SMILES: CC(c1ccc(c(c1)Cl)F)Br
• InChI: InChI=1S/C8H7BrClF/c1-5(9)6-2-3-8(11)7(10)4-6/h2-5H,1H3
• InChIKey: PFTSLXBGPLIJBB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11180334
• PubChem SID: 164318055
• PubChem CID: 43141468

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.9093049
• LogD (pH = 7.4): 3.9093049
• Log P: 3.9093049
• Molar Refractivity: 48.3484 cm^3
• Polarizability: 18.454277 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.309

Product Information

• Purity: 95%