6-Chloropiperonal

C₈H₅ClO₃CAS 15952-61-1184.57 g/mol

Open in Covalent MOL file

Acetal Aldehyde Aryl halide Ether

Properties

Molecular formula: C₈H₅ClO₃
Molar mass: 184.57 g/mol
Exact mass: 183.9927 Da
logP: 1.88Crippen estimate
Polar surface area: 35.5 Å²
H-bond donors / acceptors: 0 / 3
Rotatable bonds: 1

Hazards

Warning

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

Aggregated from 4 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

15952-61-1

SMILES

C1OC2=C(O1)C=C(C(=C2)C=O)Cl

InChIKey

VRNADRCOROWLJC-UHFFFAOYSA-N

InChI

InChI=1S/C8H5ClO3/c9-6-2-8-7(11-4-12-8)1-5(6)3-10/h1-3H,4H2

Weigh it out

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

Work with 6-Chloropiperonal

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

6-Bromo-1,3-benzodioxole-5-carboxaldehyde15930-53-758 % similar 6-Nitro-1,3-benzodioxole-5-carboxaldehyde712-97-050 % similar Benzodioxole-4-carboxaldehyde7797-83-349 % similar 2-Chloro-4,5-difluorobenzaldehyde165047-23-448 % similar Piperonal120-57-047 % similar 2-[(2-Chlorobenzyl)oxy]benzaldehyde53389-99-445 % similar 2,5-Dichlorobenzaldehyde6361-23-544 % similar 2,4-Dichlorobenzaldehyde874-42-044 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

Piperonyloyl chloride25054-53-9

Elsewhere

PubChem CAS Common Chemistry NIST WebBook