chempirical

4,5-Dichloroquinoline

C9H5Cl2NCAS 21617-18-5198.05 g/mol

Open in Covalent MOL file
NClCl
Aryl halide

Properties

Molecular formula
C9H5Cl2N
Molar mass
198.05 g/mol
Exact mass
196.9799 Da
logP
3.54Crippen estimate
Polar surface area
12.9 Ų
H-bond donors / acceptors
0 / 1
Rotatable bonds
0

Hazards

Warning
Irritant (GHS07)

Aggregated from 2 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
21617-18-5
SMILES
C1=CC2=NC=CC(=C2C(=C1)Cl)Cl
InChIKey
SNZMBGPVGUVXRP-UHFFFAOYSA-N
InChI
InChI=1S/C9H5Cl2N/c10-6-2-1-3-8-9(6)7(11)4-5-12-8/h1-5H

Weigh it out

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

Names and synonyms

1 names
  • 4,5-Dichloro-quinoline

Work with 4,5-Dichloroquinoline

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

4-Chloroquinoline611-35-859 % similar 5-Chloroquinoline635-27-854 % similar 4,7-Dichloroquinoline86-98-648 % similar 4-Chloro-6-methylquinoline18436-71-045 % similar 4-Chloro-6-fluoroquinoline391-77-545 % similar 6-Bromo-4-chloroquinoline65340-70-745 % similar 7-Bromo-4-chloroquinoline75090-52-745 % similar 7-Chloro-1H-pyrrolo[3,2-b]pyridine357263-48-045 % similar

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

Same formula

2,6-Dichloroquinoline1810-72-6 4,8-Dichloroquinoline21617-12-9 4,6-Dichloroquinoline4203-18-3 2,8-Dichloroquinoline4470-83-1 2,5-Dichloroquinoline59412-12-3 1,6-Dichloro-isoquinoline630421-73-7 2,4-Dichloroquinoline703-61-7 1,3-Dichloroisoquinoline7742-73-6

Elsewhere

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