Phenylacetylene

Details

• Internal ID: 57050b27-e81b-4d6b-9416-fb2d92fc17c6
• Taxonomy: Benzenoids > Benzene and substituted derivatives
• IUPAC Name: ethynylbenzene
• SMILES (Canonical): C#CC1=CC=CC=C1
• SMILES (Isomeric): C#CC1=CC=CC=C1
• InChI: InChI=1S/C8H6/c1-2-8-6-4-3-5-7-8/h1,3-7H
• InChI Key: UEXCJVNBTNXOEH-UHFFFAOYSA-N
• Popularity: 5,762 references in papers

Physical and Chemical Properties

• Molecular Formula: C₈H₆
• Molecular Weight: 102.13 g/mol
• Exact Mass: 102.0469501914 g/mol
• Topological Polar Surface Area (TPSA): 0.00 Ų
• XlogP: 2.50

Synonyms

• PHENYLACETYLENE
• 536-74-3
• Phenylethyne
• ethynyl-benzene
• Benzene, ethynyl-
• phenyl acetylene
• 1-Phenylethyne
• Phenylacetylide
• Ethyne, phenyl-
• Acetylene, phenyl-
• 126716-66-3
• ethynyl benzene
• Phenylacethylene
• 1-ethynylbenzene
• Ethynyl-2-13C-benzene
• ETHYNYL-D-BENZENE
• 239WSR2IBO
• NSC-4957
• C8H6
• NSC 4957
• EINECS 208-645-1
• UNII-239WSR2IBO
• ethynylbenzen
• phenylacetylen
• Ethinylbenzene
• phenyl-acetylene
• AI3-24180
• 1-phenylacetylene
• 1-ethynyl-benzene
• Phenylacetylene, 98%
• Ph-C=CH
• Phenylacetylene, ~98%
• Benzene, ethenyl-, trimer
• ETHYNYLBENZENE [MI]
• WLN: 1UU1R
• CHEMBL234833
• DTXSID1060211
• AMY4006
• NSC4957
• CHEBI:167069
• MFCD00008570
• AKOS000269051
• ETHYNYL-BENZENE (PHENYLACETYLENE)
• AS-12473
• Phenylacetylene, purum, >=97.0% (GC)
• E0196
• FT-0626367
• EN300-19670
• D90456
• A829727
• Q417321
• J-802270
• F0001-1393
• InChI=1/C8H6/c1-2-8-6-4-3-5-7-8/h1,3-7
• 120851-94-7

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	94.21%	94.62%
CHEMBL221	P23219	Cyclooxygenase-1	94.20%	90.17%
CHEMBL2039	P27338	Monoamine oxidase B	89.57%	92.51%
CHEMBL3227	P41594	Metabotropic glutamate receptor 5	85.78%	96.42%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	84.69%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.24%	95.56%
CHEMBL2095172	P14867	GABA-A receptor; alpha-1/beta-2/gamma-2	80.98%	92.67%
CHEMBL216	P11229	Muscarinic acetylcholine receptor M1	80.97%	94.23%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 10821
• LOTUS: LTS0080700
• wikiData: Q417321