1,2,4,5-tetrafluoro-3-methylbenzene

• ChemBase ID: 8059
• Molecular Formular: C7H4F4
• Molecular Mass: 164.1002728
• Monoisotopic Mass: 164.02491301
• SMILES: c1(c(c(cc(c1F)F)F)F)C
• Canonical SMILES: Fc1cc(F)c(c(c1F)C)F
• InChI: InChI=1S/C7H4F4/c1-3-6(10)4(8)2-5(9)7(3)11/h2H,1H3
• InChIKey: POMGTQLCZJZYAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2,4,5-tetrafluoro-3-methylbenzene
• IUPAC Traditional name: 2,3,5,6-tetrafluorotoluene
• Synonyms: 2,3,5,6-Tetrafluorotoluene 98%; 2,3,5,6-Tetrafluorotoluene; 2,3,5,6-Tetrafluorotoluene; 2,3,5,6-四氟甲苯

Database IDs

• CAS Number: 5230-78-4
• EC Number: 226-028-5
• MDL Number: MFCD00000313
• PubChem SID: 160971366; 24851798
• PubChem CID: 78896

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.0574749
• LogD (pH = 7.4): 3.0574749
• Log P: 3.0574749
• Molar Refractivity: 31.9648 cm^3
• Polarizability: 11.263674 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -40°C
• Boiling Point: 120-121°C; 125-126 °C(lit.); 125-126°C
• Flash Point: 23 °C; 23°C; 73.4 °F
• Density: 1.347; 1.347 g/mL at 25 °C(lit.); 1.349
• Refractive Index: 1.42; 1.4201; n20/D 1.42(lit.)

Safety Information

• Storage Warning: FLAMMABLE; Flammable
• European Hazard Symbols: Irritant (Xi); Harmful (Xn)
• UN Number: 1993
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3
• Risk Statements: 10-20/21/22-36/37/38; R:36/37/38
• Safety Statements: 16-26-36/37/39; S:20-25-26-37/39
• TSCA Listed: false
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H226-H302-H312-H315-H319-H332-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1993 3/PG 3

Product Information

• Purity: 98%; 99%
• Linear Formula: HC6F4CH3

DETAILS

MP Biomedicals - 05221542

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 196827

Packaging
5 g in glass bottle