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| CAS No.: | 401-80-9 |
|---|---|
| Name: | 3-Fluorobenzotrifluoride |
| Molecular Structure: | |
|
|
|
| Formula: | C7H4F4 |
| Molecular Weight: | 164.102 |
| Synonyms: | Toluene,m,a,a,a-tetrafluoro- (6CI,7CI,8CI);1-Fluoro-3-(trifluoromethyl)benzene;3-Fluoro(trifluoromethyl)benzene;Benzene,1-fluoro-3-(trifluoromethyl)-;NSC 10315;Trifluoromethyl-3-fluorobenzene;m,a,a,a-Tetrafluorotoluene;m-(Trifluoromethyl)fluorobenzene;m-Fluoro(trifluoromethyl)benzene;m-Fluorobenzotrifluoride;a,a,a,3-Tetrafluorotoluene; |
| EINECS: | 206-933-1 |
| Density: | 1.29 g/cm3 |
| Melting Point: | 100oC |
| Boiling Point: | 103.4 °C at 760 mmHg |
| Flash Point: | 7.2 °C |
| Appearance: | clear colourless to light yellow liquid |
| Hazard Symbols: |
 F,  Xi
|
| Risk Codes: | 11-36/37/38 |
| Safety: | 16-26-36-24/25-33-7/9 |
| Transport Information: | UN 1993 3/PG 2 |
| PSA: | 0.00000 |
| LogP: | 2.84450 |
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Chemistry
The molecular structure of 3-Fluorobenzotrifluoride (CAS NO.401-80-9):
IUPAC Name: 1-Fluoro-3-(trifluoromethyl)benzene
Molecular Weight: 164.100273 g/mol
Molecular Formula: C7H4F4
Density: 1.29 g/cm3
Boiling Point: 103.4 °C at 760 mmHg
Flash Point: 7.2 °C
Index of Refraction: 1.405
Molar Refractivity: 31.22 cm3
Molar Volume: 127.1 cm3
Surface Tension: 20.8 dyne/cm
Enthalpy of Vaporization: 32.83 kJ/mol
Vapour Pressure: 37.4 mmHg at 25 °C
XLogP3: 3.4
H-Bond Acceptor: 4
Exact Mass: 164.024913
MonoIsotopic Mass: 164.024913
Heavy Atom Count: 11
Canonical SMILES: C1=CC(=CC(=C1)F)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
EINECS: 206-933-1
Product Categories: Aromatic Hydrocarbons (substituted) & Derivatives
Uses
3-Fluorobenzotrifluoride (CAS NO.401-80-9) is used as intermediates of dye, pesticide, pharmaceutical.
Safety Profile
Hazard Codes: 
F, 
Xi
Risk Statements: 11-36/37/38
R11:Highly flammable.
R36/37/38:Irritating to eyes, respiratory system and skin.
Safety Statements: 16-26-36-24/25-33-7/9
S16:Keep away from sources of ignition.
S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
S36:Wear suitable protective clothing.
S24/25:Avoid contact with skin and eyes.
S33:Take precautionary measures against static discharges.
S7:Keep container tightly closed.
S9:Keep container in a well-ventilated place.
RIDADR: UN 1993 3/PG 2
WGK Germany: 3
Hazard Note: Flammable/Irritant
HazardClass: 3
PackingGroup: II
Specification
3-Fluorobenzotrifluoride (CAS NO.401-80-9) is also named as m-Fluorobenzotrifluoride ; Benzene, 1-fluoro-3-(trifluoromethyl)- ; alpha,alpha,alpha,3-Tetrafluorotoluene . 3-Fluorobenzotrifluoride (CAS NO.401-80-9) is clear colourless to light yellow liquid.