4-Bromo-1-chloroisoquinoline

C9H5BrClNCAS 66728-98-1242.50 g/mol

Open in Covalent MOL file
ClNBr
Aryl halide

Properties

Molecular formula
C9H5BrClN
Molar mass
242.50 g/mol
Exact mass
240.9294 Da
Melting point
97 °C (decomposes)
logP
3.65Crippen 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, 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
66728-98-1
SMILES
Clc1ncc(Br)c2ccccc12
InChIKey
HRWILRGBDZGABZ-UHFFFAOYSA-N
InChI
InChI=1S/C9H5BrClN/c10-8-5-12-9(11)7-4-2-1-3-6(7)8/h1-5H

Weigh it out

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

Names and synonyms

2 names
  • Isoquinoline, 4-bromo-1-chloro-
  • 1-Chloro-4-bromoisoquinoline

Work with 4-Bromo-1-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

1,4-Dichlorophthalazine4752-10-748 % similar 1,5-Dibromonaphthalene7351-74-848 % similar 3-Bromo-2-chloropyridine52200-48-347 % similar 1,4-Dibromonaphthalene83-53-446 % similar 5-Bromo-2,4-dichloropyrimidine36082-50-545 % similar 1-Bromo-4-chloronaphthalene53220-82-945 % similar 8-Bromo-2,4-dichloroquinazoline331647-05-344 % similar 3-Bromo-2,5-dichloropyridine138006-41-444 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

8-Bromo-2-chloroquinoline163485-86-7 6-Bromo-2-chloroquinoline1810-71-5 6-Bromo-1-chloro-isoquinoline205055-63-6 7-Bromo-1-chloroisoquinoline215453-51-3 5-Bromo-1-chloroisoquinoline34551-41-2 6-Bromo-3-chloroisoquinoline552331-06-3 6-Bromo-4-chloroquinoline65340-70-7 7-Bromo-4-chloroquinoline75090-52-7

Elsewhere

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