Basic information
- Standard SMILES
Fc1cccc(C(F)(F)F)c1- InChIKey
GBOWGKOVMBDPJF-UHFFFAOYSA-N- Molecular formula
- C7H4F4
- Average molar mass
- 164.1 g/mol
- Monoisotopic mass
- 164.02491301
Names & identifiers
- Preferred name
- alpha,alpha,alpha,3-Tetrafluorotoluene
- IUPAC
- 1-fluoro-3-(trifluoromethyl)benzene
- English name
- 3-Fluorobenzotrifluoride
- Molecular formula
- C7H4F4
- Molecular weight
- 164.1
Names & synonyms
3-Fluorobenzotrifluoride401-80-9alpha,alpha,alpha,3-TetrafluorotolueneTrifluoromethyl-3-fluorobenzene3-Fluoro(trifluoromethyl)benzeneEINECS 206-933-11-Fluoro-3-(trifluoro-methyl)benzeneDTXSID20193140NSC 10315m,alpha,alpha,alpha-Tetrafluorotoluene.alpha.,.alpha.,.alpha.,3-Tetrafluorotoluenem,.alpha.,.alpha.,.alpha.-Tetrafluorotoluene
Show more names
1-FLUORO-3-(TRIFLUOROMETHYL)BENZENECL0523-Fluorobenzotrifluo3-tetrafluorotoluene3-Fluorobezotrifluoride-Fluorobenzotrifluoridem-fluorotrifluorotoluene3-Flourobenzo triflurideM-FLUOROBENZOTRIFLUORIDE
Toluene, .alpha.,.alpha.,.alpha.-m-tetrafluoro-Toluene, m,.alpha.,.alpha.,.alpha.-tetrafluoro-RefChem:111007DTXCID30115631Toluene, alpha,alpha,alpha-m-tetrafluoro-Toluene, m,alpha,alpha,alpha-tetrafluoro-206-933-1GBOWGKOVMBDPJF-UHFFFAOYSA-N
Database identifiers
- CAS
401-80-9- PubChem CID
- 67867
- DTXSID
DTXSID20193140- UNII
- TF2C9NB7GG
- EC Number
- 206-933-1
- Nikkaji
- J95.633C
Properties
Computed structural properties
- XLogP
- 3.4
- Topological polar surface area
- 0 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 0
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 129
Experimental & physicochemical properties
PFASPFAS -> PFAS identified in REACH Regulation EC No. 1272/2008
SpringerMaterials Properties13C nuclear magnetic resonance spectrum
Physicochemical properties
- Melting point
- -81.5 °C · -81.5°C
- Boiling point
- 101 · 101-102 °C(lit.)
- Density
- 1.302 g/mL · 1.302 g/mL at 25 °C(lit.)
- refractive index
- 20 · n20/D 1.4(lit.)
- Flash point
- 45 °F · 45 °F
- storage temp.
- 2 · Sealed in dry,2-8°C
- solubility
- Chloroform
- form
- Oil
- color
- Clear Colourless
- Specific Gravity
- 1.302 · 1.302
- BRN
- 2045664 · 2045664
- InChI
- InChI=1S/C7H4F4/c8-6-3-1-2-5(4-6)7(9,10)11/h1-4H
- InChIKey
- GBOWGKOVMBDPJF-UHFFFAOYSA-N
- SMILES
- C1(F)=CC=CC(C(F)(F)F)=C1
- CAS DataBase Reference
- 401 · 401-80-9(CAS DataBase Reference)
- NIST Chemistry Reference
- 1 · 1-Fluoro-3-(trifluoro-methyl)benzene(401-80-9)
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 2 · GHS02,GHS07
- Signal word
- Danger
- Hazard statements
- 225 · H225-H315-H319-H335
- Precautionary statements
- 210 · P210-P302+P352-P305+P351+P338
- target organs
- Respiratory system
- PPE
- Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
- Hazard Codes
- F,Xi
- Risk Statements
- 11 · 11-36/37/38
- Safety Statements
- 16 · 16-26-36-24/25-33-7/9
- RIDADR
- 1993 · UN 1993 3/PG 2
- WGK Germany
- 3 · 3
- Hazard Note
- Flammable/Irritant
- HazardClass
- 3 · 3
- PackingGroup
- II
- HS Code
- 29039990 · 29039990
- Storage Class
- 3 · 3 - Flammable liquids
- Hazard Classifications
- 2 Flam · Eye Irrit. 2Flam. Liq. 2Skin Irrit. 2STOT SE 3
- REACH Registrations
- Active
- Limited Quantities
- 1 L · 1.0 L (0.3 gallon) (liquid)
- Excepted Quantities
- Max Inner Pack (30g or 30ml) and Max Outer Pack (500g or 500ml)
Safety & regulation
GHS classification
GHS Classification
Danger
H225 (96.2%): Highly Flammable liquid and vapor [Danger Flammable liquids]
P210, P233, P240, P241, P242, P243, P261, P264, P264+P265, P271, P280, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P370+P378, P403+P233, P403+P235, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 52 reports by companies from 9 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory InformationStatus: Active Update: 18-05-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/24957
Hazard Classes and CategoriesFlam. Liq. 2 (96.2%)
Safety data
- PPE
- Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
- wgk
- 3
- ridadr
- UN 1993 3/PG 2
- hs_code
- 29039990
- risk_code
- 11-36/37/38
- Signal word
- Danger
- Symbol(GHS)
- GHS02,GHS07
- hazard_code
- F,Xi
- hazard_note
- Flammable/Irritant
- safety_code
- 16-26-36-24/25-33-7/9
- hazard_class
- 3
- Storage Class
- 3 - Flammable liquids
- packing_group
- II
- target organs
- Respiratory system
- Hazard statements
- H225-H315-H319-H335
- Limited Quantities
- 1.0 L (0.3 gallon) (liquid)
- Excepted Quantities
- Max Inner Pack (30g or 30ml) and Max Outer Pack (500g or 500ml)
- REACH Registrations
- Active
- Hazard Classifications
- Eye Irrit. 2Flam. Liq. 2Skin Irrit. 2STOT SE 3
- Precautionary statements
- P210-P302+P352-P305+P351+P338
Chemistry & industry
Applications
Uses3-Fluorobenzotrifluoride is a fluorniated toluene used in photochemical reactions with aliphatic amines as well as in photocycloaddition reactions.
Uses3-Fluorobenzotrifluoride was used:as fluorinated aromatic solvent to investigate electrogenerated chemiluminescence of 9,10-diphenylanthracene, rubrene and anthraceneused to preparae 2-nitro-5-fluorobenzotrifluoride via nitration reaction
Upstream & downstream products
Upstream raw materials
Downstream products
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Related reactions
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