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

• ChemBase ID: 264614
• Molecular Formular: C8H7Cl2F
• Molecular Mass: 193.0455832
• Monoisotopic Mass: 191.9908838
• SMILES: c1(c(Cl)cccc1F)CCCl
• Canonical SMILES: ClCCc1c(F)cccc1Cl
• InChI: InChI=1S/C8H7Cl2F/c9-5-4-6-7(10)2-1-3-8(6)11/h1-3H,4-5H2
• InChIKey: DWOXLKKZXSXPSK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11646257
• PubChem SID: 164320524
• PubChem CID: 43350831

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.5958958
• LogD (pH = 7.4): 3.5958958
• Log P: 3.5958958
• Molar Refractivity: 45.7011 cm^3
• Polarizability: 17.37256 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.739

Product Information

• Purity: 95%