Basic information
- CAS
368-77-4- Standard SMILES
N#Cc1cccc(C(F)(F)F)c1- InChIKey
OGOBINRVCUWLGN-UHFFFAOYSA-N- Molecular formula
- C8H4F3N
- Average molar mass
- 171.12 g/mol
- Monoisotopic mass
- 171.02958362
Names & identifiers
- Preferred name
- 3-(Trifluoromethyl)benzonitrile
- IUPAC
- 3-(trifluoromethyl)benzonitrile
- English name
- 3-(Trifluoromethyl)benzonitrile
- Molecular formula
- C8H4F3N
- Molecular weight
- 171.12
Names & synonyms
3-(Trifluoromethyl)benzonitrile368-77-4Benzonitrile, 3-(trifluoromethyl)-alpha,alpha,alpha-Trifluoro-m-tolunitrilem-(Trifluoromethyl)benzonitrileY7ZD7DK3AYEINECS 206-711-4NSC-883141-CYANO-3-(TRIFLUOROMETHYL)BENZENEDTXSID4022026NSC 88314M-(TRIFLUOROMETHYL)CYANOBENZENE
Show more names
3-Cyam-Cyanobenzotrifluorideà,à,à-trifluoro-m-tolunitrileA,A,A-TRIFLUORO-M-TOLUNITRILEα,α,α-trifluoro-m-tolunitrile3-(Trifluoromehyl)benzonitrile
M-TOLUNITRILE, .ALPHA.,.ALPHA.,.ALPHA.-TRIFLUORO-RefChem:496377DTXCID202026M-TOLUNITRILE, ALPHA,ALPHA,ALPHA-TRIFLUORO-InChI=1/C8H4F3N/c9-8(10,11)7-3-1-2-6(4-7)5-12/h1-43-Cyanobenzotrifluoride3-Trifluoromethylbenzonitrilem-Trifluoromethylbenzonitrile
Database identifiers
- CAS
368-77-4- PubChem CID
- 67783
- DTXSID
DTXSID4022026- ChEMBL
CHEMBL4472512- UNII
- Y7ZD7DK3AY
- EC Number
- 206-711-4
- Nikkaji
- J208.236E
Properties
Computed structural properties
- XLogP
- 3
- Topological polar surface area
- 23.8 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 0
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 200
Experimental & physicochemical properties
SpringerMaterials Properties13C nuclear magnetic resonance spectrum
Physicochemical properties
- Melting point
- 16 · 16-20 °C(lit.)
- Boiling point
- 189 °C · 189 °C(lit.)
- Density
- 1.281 g/mL · 1.281 g/mL at 25 °C(lit.)
- refractive index
- 20 · n20/D 1.4575(lit.)
- Flash point
- 162 °F · 162 °F
- storage temp.
- Sealed in dry,Room Temperature
- form
- powder to lump to clear liquid
- color
- White or Colorless to Almost white or Almost colorless
- Sensitive
- Lachrymatory
- BRN
- 1868102 · 1868102
- InChI
- 1S/C8H4F3N/c9-8(10,11)7-3-1-2-6(4-7)5-12/h1-4H
- InChIKey
- OGOBINRVCUWLGN-UHFFFAOYSA-N
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Danger
H227 (10%): Combustible liquid [Warning Flammable liquids]
P210, P260, P261, P262, P264, P264+P265, P270, P271, P273, P280, P284, P301+P316, P301+P317, P302+P352, P304+P340, P305+P351+P338, P316, P317, P319, P320, P321, P330, P332+P317, P337+P317, P361+P364, P362+P364, P370+P378, P403, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 10 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory Information3-(Trifluoromethyl)-benzonitrile: Does not have an individual approval but may be used under an appropriate group standard
Hazard Classes and CategoriesFlam. Liq. 4 (10%)
Safety data
- PPE
- Eyeshields, Gloves, multi-purpose combination respirator cartridge (US)
- wgk
- 3
- ridadr
- 3276
- hs_code
- 29269095
- risk_code
- 20/21/22-36/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xn
- hazard_note
- Lachrymatory
- safety_code
- 45-36-36/37-26
- hazard_class
- 6.1
- Storage Class
Chemistry & industry
Applications
Uses3-(trifluoromethyl)-Benzonitrile is a useful chemical reagent. It has been employes in the validation of QSAR model for acute toxicity to the fathead minnow (Pimephales promelas).
Uses3-(Trifluoromethyl)benzonitrile (α, α, α -trifluoro-m-tolunitrile) was used as a reference compound in the determination of the electron affinity of 1,3,5,7-cyclooctatetraene (COT).
Upstream & downstream products
Downstream products
Suppliers100 total
国药集团化学试剂有限公司86-21-63210123 · [email protected]
北京华美互利生物化工010-56205725 · [email protected]
Related reactions
6 records
Compound notes
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