6,8-Dichlorochromone-3-carboxaldehyde

C₁₀H₄Cl₂O₃CAS 64481-10-3243.04 g/mol

Open in Covalent MOL file

Aldehyde Aryl halide

Properties

Molecular formula: C₁₀H₄Cl₂O₃
Molar mass: 243.04 g/mol
Exact mass: 241.9537 Da
Melting point: 170–171 °C
logP: 2.91Crippen estimate
Polar surface area: 47.3 Å²
H-bond donors / acceptors: 0 / 3
Rotatable bonds: 1

Hazards

Warning

H302 Harmful if swallowed66.7% of notifiers
H312 Harmful in contact with skin33.3% of notifiers
H315 Causes skin irritation66.7% of notifiers
H319 Causes serious eye irritation66.7% of notifiers
H332 Harmful if inhaled33.3% of notifiers
H335 May cause respiratory irritation33.3% of notifiers

Aggregated from 3 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

64481-10-3

SMILES

O=Cc1coc2c(Cl)cc(Cl)cc2c1=O

InChIKey

IHCCHRKNCOFDAJ-UHFFFAOYSA-N

InChI

InChI=1S/C10H4Cl2O3/c11-6-1-7-9(14)5(3-13)4-15-10(7)8(12)2-6/h1-4H

Characterization data

Calculated from the structure, in the form journals print them.

¹H NMR

Predicted ¹H NMR (400 MHz, CDCl₃) δ 9.55 (s, 1H), 8.15 (s, 1H), 7.87 (d, J = 1.6 Hz, 1H), 7.58 (d, J = 1.6 Hz, 1H).

¹³C NMR

Predicted ¹³C NMR (101 MHz, CDCl₃) δ 193.0, 190.8, 169.1, 155.5, 133.7, 130.6, 129.5, 126.7, 126.4, 103.0.

[M + H]+

[M + H]+ Calcd for C10H5Cl2O3 242.9610

[M + Na]+

[M + Na]+ Calcd for C10H4Cl2NaO3 264.9430

[M − H]−

[M − H]− Calcd for C10H3Cl2O3 240.9465

Elemental analysis

Anal. Calcd for C10H4Cl2O3: C, 49.42; H, 1.66.

Weigh it out

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

Names and synonyms

3 names

6,8-Dichloro-4-oxo-4H-1-benzopyran-3-carboxaldehyde
4H-1-Benzopyran-3-carboxaldehyde, 6,8-dichloro-4-oxo-
6,8-Dichloro-3-formylchromone

Work with 6,8-Dichlorochromone-3-carboxaldehyde

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-Chloro-3-formylchromone42248-31-760 % similar 6,8-Dichloro-3-cyanochromone72798-32-457 % similar 6-Chloro-3-formyl-7-methylchromone64481-12-552 % similar 2,3,5-Trichlorobenzaldehyde56961-75-245 % similar 3-Formylchromone17422-74-144 % similar 3,5-Dichlorosalicylaldehyde90-60-843 % similar 3-Formyl-6-methylchromone42059-81-443 % similar 6-Bromo-3-formylchromone52817-12-643 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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