CAS 704-41-6 1-Ethynyl-2-(trifluoromethyl)benzene (HCID 4100856)

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Basic information

CAS: 704-41-6
Standard SMILES: C#Cc1ccccc1C(F)(F)F
InChIKey: OOZKONVIIMFOKW-UHFFFAOYSA-N
Molecular formula: C9H5F3
Average molar mass: 170.13 g/mol
Monoisotopic mass: 170.03433465

Names & identifiers

Preferred name: 1-Ethynyl-2-(trifluoromethyl)benzene
IUPAC: 1-ethynyl-2-(trifluoromethyl)benzene
English name: 2'-Trifluoromethylphenyl acetylene
Molecular formula: C9H5F3
Molecular weight: 170.13

Names & synonyms

1-ethynyl-2-(trifluoromethyl)benzene704-41-6DTXSID70399317RefChem:230432DTXCID20350175626-533-42'-Trifluoromethylphenyl acetylene2-(Trifluoromethyl)phenylacetyleneMFCD004673132-Ethynyl-alpha,alpha,alpha-trifluorotoluene2-Ethynyl-|A,|A,|A-trifluorotolueneAKOS010651578

Show more names

alpha-trifluorotoluene2-Ethynyl-alpha2-ETHYNYL-ALPHA,ALPHA,ALPHA- &2-Ethynyl-α,α,α-trifluorotoluene2-Ethynyl-α,α,α-trifluorotoluene1-Ethynyl-2-(trifluoromethyl)benzene,97%2-Ethynyl-alpha,alpha,alpha-trifluorotoluene 97%

EN300-3009772-Ethynyl-alpha,alpha,alpha-trifluorotoluene, 97%96504-22-21-Ethynyl-2-trifluoromethylbenzeneBenzene, 1-ethynyl-2-(trifluoromethyl)-SCHEMBL3137262-Ethynyl- alpha , alpha , alpha -trifluorotolueneo-ethynyl-trifluoromethylbenzene

Database identifiers

CAS: 704-41-6
PubChem CID: 4100856
DTXSID: DTXSID70399317
ChEMBL: CHEMBL232546
EC Number: 626-533-4
Nikkaji: J654.156I

Properties

Computed structural properties

XLogP: 3.1
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: 45 °C8 · 45 °C8 mm Hg(lit.)
Density: 1.222 g/mL · 1.222 g/mL at 25 °C(lit.)
refractive index: 20 · n20/D 1.4760(lit.)
Flash point: 78 °F · 78 °F
storage temp.: 2 · 2-8°C
Appearance: Colorless to light yellow Liquid
Water Solubility: Sparingly soluble in water.
InChI: InChI=1S/C9H5F3/c1-2-7-5-3-4-6-8(7)9(10,11)12/h1,3-6H
InChIKey: OOZKONVIIMFOKW-UHFFFAOYSA-N
SMILES: C1(C#C)=CC=CC=C1C(F)(F)F
CAS DataBase Reference: 704 · 704-41-6(CAS DataBase Reference)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 2 · GHS02
Signal word: Warning
Hazard statements: 226 · H226

Safety & regulation

GHS classification

GHS Classification · 5 items

Warning

H226 (100%): Flammable liquid and vapor [Warning 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 47 reports by companies from 4 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.