1,2,4,5-tetrafluoro-3,6-dimethylbenzene

• ChemBase ID: 8064
• Molecular Formular: C8H6F4
• Molecular Mass: 178.1268528
• Monoisotopic Mass: 178.04056307
• SMILES: c1(c(c(c(c(c1F)F)C)F)F)C
• Canonical SMILES: Cc1c(F)c(F)c(c(c1F)F)C
• InChI: InChI=1S/C8H6F4/c1-3-5(9)7(11)4(2)8(12)6(3)10/h1-2H3
• InChIKey: IWKPBYPUIPVYNZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2,4,5-tetrafluoro-3,6-dimethylbenzene
• IUPAC Traditional name: 2,3,5,6-tetrafluoro-p-xylene
• Synonyms: 2,3,5,6-Tetrafluoro-p-xylene; 1,4-Dimethyltetrafluorobenzene 98%; 2,3,5,6-Tetrafluoro-p-xylene; 2,3,5,6-Tetrafluoro-p-xylene; 2,3,5,6-四氟对二甲苯

Database IDs

• CAS Number: 703-87-7
• MDL Number: MFCD00012231
• PubChem SID: 24858623; 160971371
• PubChem CID: 136549

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.5708964
• LogD (pH = 7.4): 3.5708964
• Log P: 3.5708964
• Molar Refractivity: 37.006 cm^3
• Polarizability: 12.961058 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 35-37 °C(lit.); 35-37°C
• Boiling Point: 143-144 °C(lit.); 143-144°C
• Flash Point: 116.6 °F; 47 °C; 47°C

Safety Information

• Storage Warning: Flammable/Irritant/Keep Cold; IRRITANT
• European Hazard Symbols: Irritant (Xi)
• UN Number: 1325
• German water hazard class: 3
• Hazard Class: 4.1
• Packing Group: 2
• Risk Statements: 10-36/37/38
• Safety Statements: 16-26-36/37/39
• TSCA Listed: false
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H228-H315-H319-H335
• GHS Precautionary statements: P210-P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• RID/ADR: UN 1325 4.1/PG 2
• Storage Temperature: 2-8°C

Product Information

• Purity: 98%; 99%
• Linear Formula: C6F4(CH3)2

DETAILS

Sigma Aldrich - 307769

Packaging
1 g in glass bottle