1,4-bis(chloromethyl)-2,3,5,6-tetrafluorobenzene

• ChemBase ID: 10599
• Molecular Formular: C8H4Cl2F4
• Molecular Mass: 247.0169728
• Monoisotopic Mass: 245.96261837
• SMILES: c1(c(c(c(c(c1F)CCl)F)F)CCl)F
• Canonical SMILES: ClCc1c(F)c(F)c(c(c1F)F)CCl
• InChI: InChI=1S/C8H4Cl2F4/c9-1-3-5(11)7(13)4(2-10)8(14)6(3)12/h1-2H2
• InChIKey: WEUAASLFNKTIIM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,4-bis(chloromethyl)-2,3,5,6-tetrafluorobenzene
• IUPAC Traditional name: 1,4-bis(chloromethyl)-2,3,5,6-tetrafluorobenzene
• Synonyms: 1,4-Bis(chloromethyl)tetrafluorobenzene; 1,4-Bis(chloromethyl)-2,3,5,6-tetrafluorobenzene

Database IDs

• CAS Number: 131803-37-7
• MDL Number: MFCD03424467
• PubChem SID: 160973906
• PubChem CID: 2756724

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.7185378
• LogD (pH = 7.4): 3.7185378
• Log P: 3.7185378
• Molar Refractivity: 46.6574 cm^3
• Polarizability: 17.024195 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 77-78°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 98%