1-Ethynyl-3-(trifluoromethyl)benzene
Basic information
- CAS
705-28-2- Standard SMILES
C#Cc1cccc(C(F)(F)F)c1- InChIKey
PAHXLHWOHJTWRU-UHFFFAOYSA-N- Molecular formula
- C9H5F3
- Average molar mass
- 170.13 g/mol
- Monoisotopic mass
- 170.03433482
Names & identifiers
- Preferred name
- 1-Ethynyl-3-(trifluoromethyl)benzene
- IUPAC
- 1-ethynyl-3-(trifluoromethyl)benzene
- English name
- 3-Ethynyl-alpha alpha alpha-trifluoro&
- Molecular formula
- C9H5F3
- Molecular weight
- 170.13
Names & synonyms
705-28-21-ethynyl-3-(trifluoromethyl)benzeneDTXSID80380973RefChem:230440DTXCID10331998628-245-43-(Trifluoromethyl)phenylacetylene1-Ethynyl-3-(trifluoromethyl)-Benzene3-Ethynyl-alpha,alpha,alpha-trifluorotolueneMFCD004673553-trifluoromethylphenyl acetylene3-(trifluoromethyl)-phenylacetylene
Show more names
Toluene, m-ethenyl-alpha3-ethynyl-trifluorotoluene-3-Ethynyl-a,a,a-trifluorotoluene3-Ethynyl-α,α,α-trifluorotoluene3-Ethynyl-α,α,α-trifluorotoluene3-Ethynyl-alpha alpha alpha-trifluoro&
3-Ethynyl-|A,|A,|A-trifluorotoluene3-EthynylbenzotrifluorideAB91829CS-0077611A50662Benzene, 1-ethynyl-3-(trifluoromethyl)-SCHEMBL9338753-trifluoromethylphenylacetylene
Database identifiers
- CAS
705-28-2- PubChem CID
- 2778490
- DTXSID
DTXSID80380973- EC Number
- 628-245-4
- Nikkaji
- J976.158F
Properties
Computed structural properties
- XLogP
- 3.2
- Topological polar surface area
- 0 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 1
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 196
Physicochemical properties
- Boiling point
- 146 °C · 146 °C (lit.)
- Density
- 1.178 g/mL · 1.178 g/mL at 25 °C (lit.)
- refractive index
- 20 · n20/D 1.464(lit.)
- Flash point
- 95 °F · 95 °F
- storage temp.
- 2 · 2-8°C, stored under nitrogen
- form
- liquid
- color
- Lemon to lime
- InChI
- 1S/C9H5F3/c1-2-7-4-3-5-8(6-7)9(10,11)12/h1,3-6H
- InChIKey
- PAHXLHWOHJTWRU-UHFFFAOYSA-N
- SMILES
- FC(F)(F)c1cccc(c1)C#C
- NIST Chemistry Reference
- 3 · 3-CF3-C6H4-CCH(705-28-2)
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 2 · GHS02,GHS07
- Signal word
- Danger
- Hazard statements
- 225 · H225-H302-H312-H332
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
H225 (100%): Highly Flammable liquid and vapor [Danger Flammable liquids]
P210, P233, P240, P241, P242, P243, P261, P264, P270, P271, P280, P301+P317, P302+P352, P303+P361+P353, P304+P340, P317, P321, P330, P362+P364, P370+P378, P403+P235, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 41 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesFlam. Liq. 2 (100%)
Safety data
- PPE
- Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
- wgk
- 3
- ridadr
- UN 1993 3/PG 3
- hs_code
- 2902900000
- risk_code
- 10-20/21/22
- Signal word
- Danger
- Symbol(GHS)
- GHS02,GHS07
- hazard_code
- Xn
- safety_code
- 16-26-36-45
- hazard_class
- 3
- Storage Class
- 3 - Flammable liquids
- Hazard statements
- H225-H302-H312-H332
- Limited Quantities
- 1.0 L (0.3 gallon) (liquid)
- Excepted Quantities
- Max Inner Pack (30g or 30ml) and Max Outer Pack (500g or 500ml)
Chemistry & industry
Applications
Uses3-(TRIFLUOROMETHYL)PHENYLACETYLENE is a useful research chemical.
Uses3-Ethynyl-α,α,α-trifluorotoluene may be used to synthesize:1-thioacetyl-4[3-trifluoromethyl-1-(ethynyl)phenyl]benzene4-{[4-(3-(trifluoromethyl)phenyl)-1H-1,2,3-triazol-1-yl]methyl}benzoic acid4-{4-[3-(trifluoromethyl)phenyl]-1H-1,2,3-triazol-1-yl}benzoic acid
Related reactions
22 records
Compound notes
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