CAS 705-31-7 1-Ethynyl-4-(trifluoromethyl)benzene (HCID 4348295)

Names & identifiers

Preferred name: 1-Ethynyl-4-(trifluoromethyl)benzene
IUPAC: 1-ethynyl-4-(trifluoromethyl)benzene
English name: 4'-TRIFLUOROMETHYLPHENYL ACETYLENE
Molecular formula: C9H5F3
Molecular weight: 170.13

Names & synonyms

1-ethynyl-4-(trifluoromethyl)benzene705-31-7DTXSID20402209RefChem:230450DTXCID60353064628-941-84-(Trifluoromethyl)phenylacetylene4'-Trifluoromethylphenyl acetylene4-Ethynyl-alpha,alpha,alpha-trifluorotolueneMFCD018619034-Ethynyl-|A,|A,|A-trifluorotoluene1-ethynyl-4-(trifluoromethyl)-benzene

Show more names

4-Ethynyltrifluoroluene4-ethynyl-trifluorotoluene-4-Ethynyl-α,α,α-trifluorotoluene4-(Trifluoromethyl)ethynylbenzene4-(Trifluoromethyl)phenylacetylene99%

4-Ethynylbenzotrifluoride4-trifluoromethylphenylacetylene4-Ethynyl-a,a,a-trifluorotolueneBENZENE, 1-ETHYNYL-4-(TRIFLUOROMETHYL)-[4-(Trifluoromethyl)phenyl]acetylene4-ethynyl-1-(trifluoromethyl)benzene4-TrifluoromethylphenylethyneSCHEMBL202305

Database identifiers

CAS: 705-31-7
PubChem CID: 4348295
DTXSID: DTXSID20402209
EC Number: 628-941-8
Nikkaji: J1.144.595K

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: 188

Physicochemical properties

Melting point: 103 · 103-105 °C
Boiling point: 78 · 78-80 °C2 mm Hg(lit.)
Density: 1.043 g/mL · 1.043 g/mL at 25 °C(lit.)
refractive index: 20 · n20/D 1.4650(lit.)
Flash point: 69 °F · 69 °F
storage temp.: 2 · under inert gas (nitrogen or Argon) at 2–8 °C
form: Liquid
color: Clear colorless to yellow
λmax: 249 nm · 249nm(EtOH)(lit.)
InChI: InChI=1S/C9H5F3/c1-2-7-3-5-8(6-4-7)9(10,11)12/h1,3-6H
InChIKey: XTKBMZQCDBHHKY-UHFFFAOYSA-N
SMILES: C1(C#C)=CC=C(C(F)(F)F)C=C1
CAS DataBase Reference: 705 · 705-31-7(CAS DataBase Reference)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 2 · GHS02
Signal word: Danger
Hazard statements: 225 · H225
Precautionary statements: 210 · P210
PPE: Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
Hazard Codes: F,Xi,F+
Risk Statements: 11 · 11
Safety Statements: 16 · 16-26-36-45
RIDADR: 1993 · UN 1993 3/PG 2
WGK Germany: 3 · 3
Hazard Note: Irritant
HazardClass: 3 · 3
PackingGroup: Ⅱ
HS Code: 29039990 · 29039990
Storage Class: 3 · 3 - Flammable liquids
Hazard Classifications: 2 · Flam. 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 · 5 items

Danger

H225 (100%): Highly Flammable liquid and vapor [Danger Flammable liquids]

P210, P233, P240, P241, P242, P243, P280, P303+P361+P353, P370+P378, P403+P235, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 43 reports by companies from 1 notifications to the ECHA C&L Inventory.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

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 2
hs_code: 29039990
risk_code: 11
Signal word: Danger
Symbol(GHS): GHS02
hazard_code: F,Xi,F+
hazard_note: Irritant
safety_code: 16-26-36-45
hazard_class: 3
Storage Class: 3 - Flammable liquids
packing_group: Ⅱ
Hazard statements: H225
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: Flam. Liq. 2
Precautionary statements: P210

Chemistry & industry

Applications · 2 items

Uses4-Ethynyl-α,α,α-trifluorotoluene may be used to synthesize the following: 6,13-bis(4-trifluoromethylphenylethynyl)pentacene1,2-dialkynylimidazolestrans-[Co(cyclam)(p-CCC6H4CF3)2]OTf complex (where cyclam - 1,4,8,11-tetraazacyclotetradecane; 4-ethynyl-α,α,α-trifluorotoluene - p-CCC6H4CF3; OTf- trifluoromethane sulfonate)3-spiroazetidinimine-2-oxindoles

General Description4-Ethynyl-α,α,α-trifluorotoluene reacts with ethanol to afford the corresponding α,β-alkynyl ester. 4-Ethynyl-α,α,α-trifluorotoluene plays the role of a functionalized alkyne in copper-catalyzed azide-alkyne cycloaddition (CuAAC) reaction on BrPP thin films.