1-methyl-4-(trifluoromethyl)benzene

• ChemBase ID: 7971
• Molecular Formular: C8H7F3
• Molecular Mass: 160.1363896
• Monoisotopic Mass: 160.04998488
• SMILES: c1c(ccc(c1)C(F)(F)F)C
• Canonical SMILES: FC(c1ccc(cc1)C)(F)F
• InChI: InChI=1S/C8H7F3/c1-6-2-4-7(5-3-6)8(9,10)11/h2-5H,1H3
• InChIKey: LRLRAYMYEXQKID-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-4-(trifluoromethyl)benzene
• IUPAC Traditional name: 1-methyl-4-(trifluoromethyl)benzene
• Synonyms: alpha,alpha,alpha-Trifluoro-p-xylene; 4-Methylbenzotrifluoride; α,α,α-Trifluoro-p-xylene; 4-Methylbenzotrifluoride; 4-(Trifluoromethyl)toluene; 4-Methylbenzotrifluoride 98%; 1-Methyl-4-(trifluoromethyl)benzene; α,α,α-三氟-对二甲苯; 4-甲基三氟甲苯

Database IDs

• CAS Number: 6140-17-6
• EC Number: 228-124-2
• MDL Number: MFCD00075476
• Beilstein Number: 1863596
• PubChem SID: 160971278; 24862589
• PubChem CID: 80230

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.3645158
• LogD (pH = 7.4): 3.3645158
• Log P: 3.3645158
• Molar Refractivity: 37.0729 cm^3
• Polarizability: 13.205056 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 129 °C(lit.); 129°C; 129°C
• Flash Point: 27 °C; 27°C; 27°C(80°F); 80.6 °F
• Density: 1.144; 1.144 g/mL at 25 °C(lit.)
• Refractive Index: 1.426; 1.4260; n20/D 1.426(lit.)

Safety Information

• Storage Warning: IRRITANT, IRRITANT-HARMFUL, FLAMMABLE; Irritant/Harmful/Flammable
• European Hazard Symbols: Irritant (Xi)
• UN Number: 1993; UN1993
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3; III
• Risk Statements: 10-36/37/38
• Safety Statements: 16-26-36/37/39; 23-26-37
• TSCA Listed: true; 否
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H226-H315-H319-H335
• GHS Precautionary statements: P210-P241-P303+P361+P353-P305+P351+P338-P405-P501A; P261-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%
• Linear Formula: CH3C6H4CF3

DETAILS

Sigma Aldrich - 365866

Packaging
1 g in glass bottle