1-Ethynyl-3-(trifluoromethyl)benzene (HCID 2778490)

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 Å²
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
Precautionary statements: 210 · P210-P280
PPE: Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
Hazard Codes: Xn
Risk Statements: 10 · 10-20/21/22
Safety Statements: 16 · 16-26-36-45
RIDADR: 1993 · UN 1993 3/PG 3
WGK Germany: 3 · 3
HazardClass: 3 · 3
HS Code: 2902900000 · 2902900000
Storage Class: 3 · 3 - Flammable liquids
Hazard Classifications: 4 DermalAcute · Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralFlam. Liq. 2
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 · 4 items

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)
Hazard Classifications: Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralFlam. Liq. 2
Precautionary statements: P210-P280

Chemistry & industry

Applications · 2 items

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