1-fluoro-3-(trifluoromethyl)benzene

• ChemBase ID: 7968
• Molecular Formular: C7H4F4
• Molecular Mass: 164.1002728
• Monoisotopic Mass: 164.02491301
• SMILES: c1(cc(ccc1)F)C(F)(F)F
• Canonical SMILES: Fc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C7H4F4/c8-6-3-1-2-5(4-6)7(9,10)11/h1-4H
• InChIKey: GBOWGKOVMBDPJF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-fluoro-3-(trifluoromethyl)benzene
• IUPAC Traditional name: 1-fluoro-3-(trifluoromethyl)benzene
• Synonyms: 1-Fluoro-3-(trifluoromethyl)benzene; 3-Fluoro(trifluoromethyl)benzene; NSC 10315; Trifluoromethyl-3-fluorobenzene; m,α,α,α-Tetrafluorotoluene; m-(Trifluoromethyl)fluorobenzene; m-Fluoro(trifluoromethyl)benzene; m-Fluorobenzotrifluoride; α,α,α,3-Tetrafluorotoluene; 3-Fluorobenzotrifluoride; 3-Fluorobenzotrifluoride; alpha,alpha,alpha,3-Tetrafluorotoluene; 3-Fluorobenzotrifluoride 99%; α,α,α,3-四氟甲苯; 间氟三氟甲苯; 3-氟三氟甲苯

Database IDs

• CAS Number: 401-80-9
• EC Number: 206-933-1
• MDL Number: MFCD00000382
• Beilstein Number: 2045664
• PubChem SID: 24853124; 160971275
• PubChem CID: 67867

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.9937963
• LogD (pH = 7.4): 2.9937963
• Log P: 2.9937963
• Molar Refractivity: 32.2481 cm^3
• Polarizability: 11.4038105 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform
• Apperance: Clear Colourless Oil
• Boiling Point: 101-102 °C(lit.); 101-102°C; 101-102°C
• Flash Point: 44.6 °F; 7 °C; 7°C; 7°C(44°F)
• Density: 1.302; 1.302 g/mL at 25 °C(lit.); 1.303
• Refractive Index: 1.4; 1.4000; 1.4010; n20/D 1.4(lit.)

Safety Information

• Storage Warning: Highly Flammable/Irritant; IRRITANT, FLAMMABLE
• 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: 16-26-36; 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H225-H315-H319-H335
• GHS Precautionary statements: P210-P241-P303+P361+P353-P305+P351+P338-P405-P501A; P210-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 2

Product Information

• Purity: 98%; 99%
• Linear Formula: FC6H4CF3

DETAILS

Sigma Aldrich - 219371

Packaging
25 g in glass bottle

Toronto Research Chemicals - F588400

3-Fluorobenzotrifluoride is a fluorniated toluene used in photochemical reactions with aliphatic amines as well as in photocycloaddition reactions.

REFERENCES

• Gilbert, A. et al.: J. Chem. Soc. Perk. Trans. Org. Bio-Org. Chem., 1, 295 (1981)
• Osselton, E.M. et al.: Rec. Trav. Chim. Pays-Bas, 105, 375 (1981)