1,3-dichloro-2,4,5,6-tetrafluorobenzene

• ChemBase ID: 94881
• Molecular Formular: C6Cl2F4
• Molecular Mass: 218.9638128
• Monoisotopic Mass: 217.93131824
• SMILES: Clc1c(c(c(c(c1F)F)F)Cl)F
• Canonical SMILES: Fc1c(F)c(F)c(c(c1Cl)F)Cl
• InChI: InChI=1S/C6Cl2F4/c7-1-3(9)2(8)5(11)6(12)4(1)10
• InChIKey: LFIJIYWQWRQWQC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dichloro-2,4,5,6-tetrafluorobenzene
• IUPAC Traditional name: 1,3-dichloro-2,4,5,6-tetrafluorobenzene
• Synonyms: 1,3-Dichlorotetrafluorobenzene; 1,3-Dichloroperfluorobenzene 98%; 1,3-Dichlorotetrafluorobenzene; 1,3-二氯四氟苯

Database IDs

• CAS Number: 1198-61-4
• EC Number: 214-835-5
• MDL Number: MFCD00075193
• PubChem SID: 162081535
• PubChem CID: 70977

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.752143
• LogD (pH = 7.4): 3.752143
• Log P: 3.752143
• Molar Refractivity: 36.5332 cm^3
• Polarizability: 13.715077 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 150-152 °C(lit.); 150-152°C
• Flash Point: 163.4 °F; 73 °C
• Density: 1.652; 1.652 g/mL at 25 °C(lit.)
• Refractive Index: 1.468; n20/D 1.468(lit.)

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36/37/39
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 85%
• Linear Formula: Cl2C6F4

DETAILS

Sigma Aldrich - 340464

Other Notes
remainder 1,2-isomer