1-methyl-3-(trifluoromethyl)benzene

• ChemBase ID: 7972
• Molecular Formular: C8H7F3
• Molecular Mass: 160.1363896
• Monoisotopic Mass: 160.04998488
• SMILES: c1cc(cc(c1)C(F)(F)F)C
• Canonical SMILES: Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C8H7F3/c1-6-3-2-4-7(5-6)8(9,10)11/h2-5H,1H3
• InChIKey: VJYXZJGDFJJDGF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-3-(trifluoromethyl)benzene
• IUPAC Traditional name: 1-methyl-3-(trifluoromethyl)benzene
• Synonyms: alpha,alpha,alpha-Trifluoro-m-xylene; α,α,α-Trifluoro-m-xylene; 3-Methylbenzotrifluoride; 1-Methyl-3-(trifluoromethyl)benzene; 3-Methylbenzotrifluoride; 3-(Trifluoromethyl)toluene; 3-Methylbenzotrifluoride 98%; α,α,α-三氟-间二甲苯; 3-甲基三氟甲苯

Database IDs

• CAS Number: 401-79-6
• EC Number: 000-000-0
• MDL Number: MFCD00190105
• Beilstein Number: 1938201
• PubChem SID: 160971279; 24870657
• PubChem CID: 136246

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: 13.205154 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 130 °C(lit.); 130°C; 130°C
• Flash Point: 26°C; 26°C(78°F); 27 °C; 80.6 °F
• Density: 1.148; 1.148 g/mL at 25 °C(lit.)
• Refractive Index: 1.4264; 1.4270; n20/D 1.427(lit.)

Safety Information

• Storage Warning: Flammable; IRRITANT, 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; 36/37/38
• Safety Statements: 16-26-37-60; 26-36
• TSCA Listed: false; 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: 97%; 98%
• Linear Formula: CH3C6H4CF3

DETAILS

Sigma Aldrich - 470384

Packaging
5 g in glass bottle