4-Ethynylbenzaldehyde

C₉H₆OCAS 63697-96-1130.15 g/mol

Open in Covalent MOL file

Aldehyde Alkyne

Properties

Molecular formula: C₉H₆O
Molar mass: 130.15 g/mol
Exact mass: 130.0419 Da
logP: 1.48Crippen estimate
Polar surface area: 17.1 Å²
H-bond donors / acceptors: 0 / 1
Rotatable bonds: 1

Hazards

Warning

H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H335 May cause respiratory irritation97.7% of notifiers

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

Precautionary statements

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

63697-96-1

SMILES

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

InChIKey

BGMHQBQFJYJLBP-UHFFFAOYSA-N

InChI

InChI=1S/C9H6O/c1-2-8-3-5-9(7-10)6-4-8/h1,3-7H

Weigh it out

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

Work with 4-Ethynylbenzaldehyde

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-Benzenedicarboxaldehyde623-27-857 % similar 1,4-Diethynylbenzene935-14-857 % similar 4-Cyanobenzaldehyde105-07-756 % similar [1,1′-Biphenyl]-4,4′-dicarboxaldehyde66-98-850 % similar 4-(Trimethylsilyl)ethynylbenzaldehyde77123-57-047 % similar 4-Methylbenzaldehyde104-87-044 % similar 4-Chlorobenzaldehyde104-88-144 % similar 4-Bromobenzaldehyde1122-91-444 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

Phenylpropynal2579-22-8

Elsewhere

PubChem CAS Common Chemistry NIST WebBook