1,3-Dichloroisoquinoline

C9H5Cl2NCAS 7742-73-6198.05 g/mol

Open in Covalent MOL file
ClClN
Aryl halide

Properties

Molecular formula
C9H5Cl2N
Molar mass
198.05 g/mol
Exact mass
196.9799 Da
Melting point
123 °C
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 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
7742-73-6
SMILES
Clc1cc2ccccc2c(Cl)n1
InChIKey
BRGZEQXWZWBPJH-UHFFFAOYSA-N
InChI
InChI=1S/C9H5Cl2N/c10-8-5-6-3-1-2-4-7(6)9(11)12-8/h1-5H

Weigh it out

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

Names and synonyms

2 names
  • Isoquinoline, 1,3-dichloro-
  • NSC 170843

Work with 1,3-Dichloroisoquinoline

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

5,7-Dichloro-1,6-naphthyridine337958-60-855 % similar 1-Chloroisoquinoline19493-44-848 % similar 4,6-Dichloro-1H-pyrrolo[3,2-c]pyridine67139-79-147 % similar 3-Chloroisoquinoline19493-45-947 % similar 2,3,4,6-Tetrachloropyridine14121-36-945 % similar 9-Chloroanthracene716-53-045 % similar 2,4-Dichloroquinazoline607-68-144 % similar 1,4-Dichlorophthalazine4752-10-743 % 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 4,5-Dichloroquinoline21617-18-5 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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook