chempirical

1,3-Diethynylbenzene

C10H6CAS 1785-61-1126.16 g/mol

Open in Covalent MOL file
Alkyne

Properties

Molecular formula
C10H6
Molar mass
126.16 g/mol
Exact mass
126.0470 Da
logP
1.65Crippen estimate
Polar surface area
0.0 Ų
H-bond donors / acceptors
0 / 0
Rotatable bonds
0

Hazards

Not classified as hazardous under GHS by 40 ECHA notifiers. Aggregated from 40 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Identifiers

CAS number
1785-61-1
SMILES
C#CC1=CC(=CC=C1)C#C
InChIKey
PNXLPYYXCOXPBM-UHFFFAOYSA-N
InChI
InChI=1S/C10H6/c1-3-9-6-5-7-10(4-2)8-9/h1-2,5-8H

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Names and synonyms

1 names
  • Benzene, 1,3-diethynyl-

Work with 1,3-Diethynylbenzene

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-fluorobenzene2561-17-368 % similar 3-Chlorophenylacetylene766-83-668 % similar 3-Hydroxyphenylacetylene10401-11-365 % similar 3-Ethynylaniline54060-30-965 % similar 1-Bromo-3-ethynylbenzene766-81-465 % similar 3-Methylphenylacetylene766-82-565 % similar 1,3,5-Triethynylbenzene7567-63-765 % similar Phenylacetylene536-74-363 % similar

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

Same formula

1,4-Diethynylbenzene935-14-8

Elsewhere

PubChem CAS Common Chemistry NIST WebBook