3-Chloroisoquinoline

C9H6ClNCAS 19493-45-9163.60 g/mol

Open in Covalent MOL file
ClN
Aryl halide

Properties

Molecular formula
C9H6ClN
Molar mass
163.60 g/mol
Exact mass
163.0189 Da
Melting point
45–46 °C
logP
2.89Crippen estimate
Polar surface area
12.9 Ų
H-bond donors / acceptors
0 / 1
Rotatable bonds
0

Hazards

Danger
Corrosive (GHS05)Irritant (GHS07)

Aggregated from 40 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+P354+P338, P317, P319, P321, P330, P332+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number
19493-45-9
SMILES
Clc1cc2ccccc2cn1
InChIKey
CPCMFADZMOYDSZ-UHFFFAOYSA-N
InChI
InChI=1S/C9H6ClN/c10-9-5-7-3-1-2-4-8(7)6-11-9/h1-6H

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Names and synonyms

1 names
  • Isoquinoline, 3-chloro-

Work with 3-Chloroisoquinoline

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-3-chloroisoquinoline552331-06-359 % similar 5-Isoquinolinamine,3-chloro-(9ci)58142-49-753 % similar 3-Methylisoquinoline1125-80-052 % similar Isoquinolin-3-amine25475-67-652 % similar 3-Bromoisoquinoline34784-02-652 % similar 3(2H)-Isoquinolinone7651-81-252 % similar 5-Chloro-1H-pyrrolo[2,3-C]pyridine131084-55-450 % similar 3-Isoquinolinecarbonitrile26947-41-148 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

1-Chloroisoquinoline19493-44-8 8-Chloroisoquinoline34784-07-1 5-Chloroisoquinoline5430-45-5 8-Chloroquinoline611-33-6 4-Chloroquinoline611-35-8 6-Chloroquinoline612-57-7 3-Chloroquinoline612-59-9 7-Chloroquinoline612-61-3

Elsewhere

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