1-fluoro-4-(trifluoromethoxy)benzene

• ChemBase ID: 11789
• Molecular Formular: C7H4F4O
• Molecular Mass: 180.0996728
• Monoisotopic Mass: 180.01982763
• SMILES: c1c(ccc(c1)F)OC(F)(F)F
• Canonical SMILES: Fc1ccc(cc1)OC(F)(F)F
• InChI: InChI=1S/C7H4F4O/c8-5-1-3-6(4-2-5)12-7(9,10)11/h1-4H
• InChIKey: JULMJGDXANEQDP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-fluoro-4-(trifluoromethoxy)benzene
• IUPAC Traditional name: 1-fluoro-4-(trifluoromethoxy)benzene
• Synonyms: 4-(Trifluoromethoxy)fluorobenzene; 1-Fluoro-4-(trifluoromethoxy)benzene; 4-(Trifluoromethoxy)fluorobenzene; 1-Fluoro-4-(trifluoroMethoxy)benzene; 1-Fluoro-4-(trifluoromethoxy)benzene; 4-(Trifluoromethoxy)fluorobenzene 99%; 4-三氟甲氧基氟苯; 1-氟-4-(三氟甲氧基)苯

Database IDs

• CAS Number: 352-67-0
• EC Number: 206-523-2
• MDL Number: MFCD00040835
• Beilstein Number: 2046330
• PubChem SID: 160975096
• PubChem CID: 67698

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.5470593
• LogD (pH = 7.4): 3.5470593
• Log P: 3.5470593
• Molar Refractivity: 29.3447 cm^3
• Polarizability: 12.219628 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 104-105 °C(lit.); 104-105°C; 104-105°C; 106°C
• Flash Point: 15°C; 15°C(59°F); 16 °C; 60.8 °F
• Density: 1.323; 1.323 g/mL at 25 °C(lit.)
• Refractive Index: 1.394; 1.3940; n20/D 1.394(lit.)

Safety Information

• Storage Warning: FLAMMABLE; Highly Flammable/Irritant
• European Hazard Symbols: Flammable (F); Irritant (Xi)
• UN Number: 1993; UN1993
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 2; II
• Risk Statements: 11-36/37/38
• Safety Statements: 16-26-29-37; 16-26-36/37/39
• TSCA Listed: false; 否
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H225-H315-H319-H335
• GHS Precautionary statements: P210-P261-P305 + P351 + P338; P210-P280H-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 2

Product Information

• Purity: 98%; 99%
• Linear Formula: FC6H4OCF3