2-(2-bromoethyl)-1-chloro-3-fluorobenzene

• ChemBase ID: 286045
• Molecular Formular: C8H7BrClF
• Molecular Mass: 237.4965832
• Monoisotopic Mass: 235.94036812
• SMILES: c1(c(Cl)cccc1F)CCBr
• Canonical SMILES: BrCCc1c(F)cccc1Cl
• InChI: InChI=1S/C8H7BrClF/c9-5-4-6-7(10)2-1-3-8(6)11/h1-3H,4-5H2
• InChIKey: UQLXEUYWJITHCR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-bromoethyl)-1-chloro-3-fluorobenzene
• IUPAC Traditional name: 2-(2-bromoethyl)-1-chloro-3-fluorobenzene
• Synonyms: 2-(2-bromoethyl)-1-chloro-3-fluorobenzene

Database IDs

• MDL Number: MFCD11846541
• PubChem SID: 180671576
• PubChem CID: 53403497

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: 18.365784 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.879

Product Information

• Purity: 95%