1,5-dichloro-2-(1,1-difluoroethyl)-4-fluorobenzene

• ChemBase ID: 32091
• Molecular Formular: C8H5Cl2F3
• Molecular Mass: 229.0265096
• Monoisotopic Mass: 227.97204018
• SMILES: Clc1c(cc(C(F)(F)C)c(Cl)c1)F
• Canonical SMILES: Clc1cc(Cl)c(cc1C(F)(F)C)F
• InChI: InChI=1S/C8H5Cl2F3/c1-8(12,13)4-2-7(11)6(10)3-5(4)9/h2-3H,1H3
• InChIKey: HQGKIBKSWQSHAD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,5-dichloro-2-(1,1-difluoroethyl)-4-fluorobenzene
• IUPAC Traditional name: 1,5-dichloro-2-(1,1-difluoroethyl)-4-fluorobenzene
• Synonyms: 1,5-Dichloro-2-(1,1-difluoroethyl)-4-fluorobenzene

Database IDs

• MDL Number: MFCD11845803
• PubChem SID: 160995398
• PubChem CID: 45790670

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.9611878
• LogD (pH = 7.4): 3.9611878
• Log P: 3.9611878
• Molar Refractivity: 45.9898 cm^3
• Polarizability: 17.2641 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%