1-methyl-2-(trifluoromethyl)benzene

• ChemBase ID: 7967
• Molecular Formular: C8H7F3
• Molecular Mass: 160.1363896
• Monoisotopic Mass: 160.04998488
• SMILES: c1ccc(c(c1)C(F)(F)F)C
• Canonical SMILES: Cc1ccccc1C(F)(F)F
• InChI: InChI=1S/C8H7F3/c1-6-4-2-3-5-7(6)8(9,10)11/h2-5H,1H3
• InChIKey: DVFVNJHIVAPTMS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-2-(trifluoromethyl)benzene
• IUPAC Traditional name: 1-methyl-2-(trifluoromethyl)benzene
• Synonyms: 2-Methylbenzotrifluoride; 2-(Trifluoromethyl)toluene; 2-Methylbenzotrifluoride 97%; 1-Methyl-2-(trifluoromethyl)benzene; α,α,α-Trifluoro-o-xylene; 2-Methyl-1-(trifluoromethyl)benzene; o-(Trifluoromethyl)toluene; 2-(Trifluoromethyl)toluene; alpha,alpha,alpha-Trifluoro-o-xylene; 2-Methylbenzotrifluoride; 1-Methyl-2-(trifluoromethyl)benzene; 2-甲基三氟甲苯

Database IDs

• CAS Number: 13630-19-8; 13630-19-8
• EC Number: 000-000-0
• MDL Number: MFCD00153204
• Beilstein Number: 1940501
• PubChem SID: 160971274
• PubChem CID: 2775324

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: 13.205898 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 125-126°C; 125-126°C
• Density: 1.174
• Refractive Index: 1.435; 1.4350

Safety Information

• Storage Warning: Irritant; IRRITANT, FLAMMABLE
• European Hazard Symbols: Irritant (Xi)
• UN Number: UN1993
• Hazard Class: 3
• Packing Group: III
• Risk Statements: 10-36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: false; 否
• GHS Pictograms: GHS02; GHS07
• GHS Hazard statements: H226-H315-H319-H335
• GHS Precautionary statements: P210-P241-P303+P361+P353-P305+P351+P338-P405-P501A

Product Information

• Purity: 97%

DETAILS

Toronto Research Chemicals - T791880

Used for preparation of benzotrifluoride compounds.

REFERENCES

• Fuchibe, K., et al.: Chem. Lett., 36, 24 (2007)
• Douvris, C., et al.: Science, 321, 1188 (2007)