1-methyl-4-(trifluoromethoxy)benzene

• ChemBase ID: 9187
• Molecular Formular: C8H7F3O
• Molecular Mass: 176.1357896
• Monoisotopic Mass: 176.0448995
• SMILES: c1cc(ccc1C)OC(F)(F)F
• Canonical SMILES: FC(Oc1ccc(cc1)C)(F)F
• InChI: InChI=1S/C8H7F3O/c1-6-2-4-7(5-3-6)12-8(9,10)11/h2-5H,1H3
• InChIKey: JUXFXYQUXNXVAA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-4-(trifluoromethoxy)benzene
• IUPAC Traditional name: 1-methyl-4-(trifluoromethoxy)benzene
• Synonyms: 4-(Trifluoromethoxy)toluene; 4-(Trifluoromethoxy)toluene; 1-Methyl-4-(trifluoromethoxy)benzene; 4-Methyl-alpha,alpha,alpha-trifluoroanisole; 4-(Trifluoromethoxy)toluene 99%; 1-Methyl-4-(trifluoromethoxy)benzene; 4-(三氟甲氧基)甲苯

Database IDs

• CAS Number: 706-27-4
• MDL Number: MFCD00042413
• PubChem SID: 160972494; 24864142
• PubChem CID: 2760631

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.9177787
• LogD (pH = 7.4): 3.9177787
• Log P: 3.9177787
• Molar Refractivity: 34.1695 cm^3
• Polarizability: 13.994038 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 134°C; 134-135 °C(lit.); 134-135°C; 134-135°C
• Flash Point: 31 °C; 31°C; 31°C(88°F); 87.8 °F
• Density: 1.179; 1.179 g/mL at 25 °C(lit.); 1.18
• Refractive Index: 1.416; 1.4160; 1.418; n20/D 1.416(lit.)

Safety Information

• Storage Warning: Flammable/Irritant; IRRITANT
• 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; 26-37
• 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: 98%; 99%
• Linear Formula: CF3OC6H4CH3

DETAILS

Sigma Aldrich - 390402

Packaging
1 g in ampule