1-(2-chloro-1,1-difluoroethyl)-2,4-difluorobenzene

• ChemBase ID: 66150
• Molecular Formular: C8H5ClF4
• Molecular Mass: 212.5719128
• Monoisotopic Mass: 212.00159072
• SMILES: c1(c(cc(cc1)F)F)C(CCl)(F)F
• Canonical SMILES: ClCC(c1ccc(cc1F)F)(F)F
• InChI: InChI=1S/C8H5ClF4/c9-4-8(12,13)6-2-1-5(10)3-7(6)11/h1-3H,4H2
• InChIKey: NEVMZNJHAIBJAL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-chloro-1,1-difluoroethyl)-2,4-difluorobenzene
• IUPAC Traditional name: 1-(2-chloro-1,1-difluoroethyl)-2,4-difluorobenzene
• Synonyms: 1-(2-Chloro-1,1-difluoroethyl)-2,4-difluorobenzene

Database IDs

• MDL Number: MFCD14525569
• PubChem SID: 162031889
• PubChem CID: 45791000

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.5465345
• LogD (pH = 7.4): 3.5465345
• Log P: 3.5465345
• Molar Refractivity: 41.0257 cm^3
• Polarizability: 15.106423 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%