4-Methylphenylacetylene

C₉H₈CAS 766-97-2116.16 g/mol

Open in Covalent MOL file

Alkyne

Properties

Molecular formula: C₉H₈
Molar mass: 116.16 g/mol
Exact mass: 116.0626 Da
Melting point: 95–97 °C
Boiling point: 64–66.5 °C (at 16 Torr)
logP: 1.98Crippen estimate
Polar surface area: 0.0 Å²
H-bond donors / acceptors: 0 / 0
Rotatable bonds: 0

Hazards

Danger

H226 Flammable liquid and vapor98% of notifiers
H304 May be fatal if swallowed and enters airways10.2% of notifiers
H315 Causes skin irritation89.8% of notifiers
H319 Causes serious eye irritation100% of notifiers
H335 May cause respiratory irritation98% of notifiers

Aggregated from 49 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P210, P233, P240, P241, P242, P243, P261, P264, P264+P265, P271, P280, P301+P316, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P319, P321, P331, P332+P317, P337+P317, P362+P364, P370+P378, P403+P233, P403+P235, P405, P501

Identifiers

CAS number

766-97-2

SMILES

C#Cc1ccc(C)cc1

InChIKey

KSZVOXHGCKKOLL-UHFFFAOYSA-N

InChI

InChI=1S/C9H8/c1-3-9-6-4-8(2)5-7-9/h1,4-7H,2H3

Weigh it out

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

Names and synonyms

14 names · show all

Toluene, p-ethynyl-
1-Ethynyl-4-methylbenzene
p-Methylphenylacetylene
p-Ethynyltoluene
p-Tolylacetylene
4-Tolylacetylene
p-Tolylethyne
4-Ethynyltoluene
(4-Methylphenyl)ethyne
Benzene, 1-ethynyl-4-methyl-
(p-Methylphenyl)ethyne
1-Methyl-4-ethynylbenzene
4-Methylethynylbenzene
2-(4-Methylphenyl)acetylene

Work with 4-Methylphenylacetylene

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

1,4-Diethynylbenzene935-14-867 % similar 4-Methylbenzonitrile104-85-850 % similar P-Xylene106-42-350 % similar 4-Ethynylaniline14235-81-550 % similar 4-Ethynyl-N,N-dimethylaniline17573-94-350 % similar Tris(4-ethynylphenyl)amine189178-09-450 % similar 1-Ethyl-4-ethynylbenzene40307-11-750 % similar Phenylacetylene536-74-350 % similar

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

Same formula

Methylphenylacetylene673-32-5 3-Methylphenylacetylene766-82-5 Indene95-13-6

Elsewhere

PubChem CAS Common Chemistry NIST WebBook