3-Methylphenylacetylene

C₉H₈CAS 766-82-5116.16 g/mol

Open in Covalent MOL file

Alkyne

Properties

Molecular formula: C₉H₈
Molar mass: 116.16 g/mol
Exact mass: 116.0626 Da
Boiling point: 58–59 °C (at 14 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 vapor100% of notifiers
H304 May be fatal if swallowed and enters airways97.8% of notifiers
H315 Causes skin irritation91.3% of notifiers
H319 Causes serious eye irritation100% of notifiers
H335 May cause respiratory irritation97.8% of notifiers

Aggregated from 46 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

766-82-5

SMILES

C#Cc1cccc(C)c1

InChIKey

RENYIDZOAFFNHC-UHFFFAOYSA-N

InChI

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

Weigh it out

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

Names and synonyms

11 names

Benzene, 1-ethynyl-3-methyl-
Toluene, m-ethynyl-
1-Ethynyl-3-methylbenzene
m-Ethynyltoluene
m-Tolylacetylene
3-Tolylacetylene
m-Methylphenylacetylene
3-Ethynyltoluene
1-Methyl-3-ethynylbenzene
3-Methylethynylbenzene
(3-Methylphenyl)ethyne

Work with 3-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

1,3-Diethynylbenzene1785-61-165 % similar 3-Methylbenzonitrile620-22-457 % similar Phenylacetylene536-74-354 % similar 1-Ethynyl-3-fluorobenzene2561-17-354 % similar 3-Chlorophenylacetylene766-83-654 % similar M-Xylene108-38-352 % similar 3-Hydroxyphenylacetylene10401-11-352 % similar 3-Ethynylaniline54060-30-952 % similar

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

Same formula

Methylphenylacetylene673-32-5 4-Methylphenylacetylene766-97-2 Indene95-13-6

Elsewhere

PubChem CAS Common Chemistry NIST WebBook