Phenylpropynal

C₉H₆OCAS 2579-22-8130.15 g/mol

Open in Covalent MOL file

Aldehyde Alkyne

Properties

Molecular formula: C₉H₆O
Molar mass: 130.15 g/mol
Exact mass: 130.0419 Da
Density: 1.0622 g/mL (at 20 °C)
Melting point: 139–140 °C (decomposes)
Boiling point: 114–117 °C (at 17 Torr)
logP: 1.24Crippen estimate
Polar surface area: 17.1 Å²
H-bond donors / acceptors: 0 / 1
Rotatable bonds: 0

Hazards

Warning

H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H335 May cause respiratory irritation97.6% of notifiers

Aggregated from 42 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

2579-22-8

SMILES

O=CC#Cc1ccccc1

InChIKey

IDASOVSVRKONFS-UHFFFAOYSA-N

InChI

InChI=1S/C9H6O/c10-8-4-7-9-5-2-1-3-6-9/h1-3,5-6,8H

Weigh it out

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

Names and synonyms

13 names · show all

2-Propynal, 3-phenyl-
Propiolaldehyde, phenyl-
3-Phenyl-2-propynal
Benzenepropiolaldehyde
Phenylpropargylaldehyde
3-Phenylpropynal
Phenylpropiolaldehyde
Phenylacetylenecarboxaldehyde
Formylphenylacetylene
3-Phenyl-2-propyn-1-al
NSC 47568
3-Phenyl-2-propiolaldehyde
3-Phenylpropiolaldehyde

Reactions

PHENYLPROPARGYL ALDEHYDE (Propiolaldehyde, phenyl-)product

Work with Phenylpropynal

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

Diphenylacetylene501-65-552 % similar 1,4-Bis(2-phenylethynyl)benzene1849-27-050 % similar Diphenylbutadiyne886-66-848 % similar Methylphenylacetylene673-32-542 % similar Bromophenylacetylene932-87-642 % similar 9,10-Bis(phenylethynyl)anthracene10075-85-141 % similar 4-Phenyl-3-butyn-2-one1817-57-839 % similar Phenylpropiolic acid637-44-539 % similar

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

Same formula

4-Ethynylbenzaldehyde63697-96-1

Elsewhere

PubChem CAS Common Chemistry NIST WebBook