4'-Trifluoromethylphenyl acetylene

C₉H₅F₃CAS 705-31-7170.13 g/mol

Open in Covalent MOL file

Alkyl halide Alkyne

Properties

Molecular formula: C₉H₅F₃
Molar mass: 170.13 g/mol
Exact mass: 170.0343 Da
logP: 2.69Crippen estimate
Polar surface area: 0.0 Å²
H-bond donors / acceptors: 0 / 0
Rotatable bonds: 0

Hazards

Danger

H225 Highly Flammable liquid and vapor100% of notifiers

Aggregated from 43 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P210, P233, P240, P241, P242, P243, P280, P303+P361+P353, P370+P378, P403+P235, P501

Identifiers

CAS number

705-31-7

SMILES

C#CC1=CC=C(C=C1)C(F)(F)F

InChIKey

XTKBMZQCDBHHKY-UHFFFAOYSA-N

InChI

InChI=1S/C9H5F3/c1-2-7-3-5-8(6-4-7)9(10,11)12/h1,3-6H

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

1 names

1-Ethynyl-4-(trifluoromethyl)benzene

Work with 4'-Trifluoromethylphenyl acetylene

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

1-Ethynyl-3,5-bis(trifluoromethyl)benzene88444-81-962 % similar 1,4-Bis(trifluoromethyl)benzene433-19-257 % similar 1,4-Diethynylbenzene935-14-857 % similar 4-(Trifluoromethyl)benzonitrile455-18-556 % similar 4-tert-Butylphenylacetylene772-38-356 % similar 1-Ethynyl-4-fluorobenzene766-98-350 % similar 4-Fluorobenzotrifluoride402-44-846 % similar Tris(4-trifluoromethylphenyl)phosphine13406-29-644 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

2'-Trifluoromethylphenyl acetylene704-41-6

Elsewhere

PubChem CAS Common Chemistry NIST WebBook