1-Bromoisoquinoline

C₉H₆BrNCAS 1532-71-4208.06 g/mol

Open in Covalent MOL file

Properties

Molecular formula: C₉H₆BrN
Molar mass: 208.06 g/mol
Exact mass: 206.9684 Da
logP: 3.00Crippen estimate
Polar surface area: 12.9 Å²
H-bond donors / acceptors: 0 / 1
Rotatable bonds: 0

Hazards

Danger

H301 Toxic if swallowed93.2% of notifiers
H315 Causes skin irritation11.4% of notifiers
H318 Causes serious eye damage93.2% of notifiers

Aggregated from 44 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P264, P264+P265, P270, P280, P301+P316, P302+P352, P305+P354+P338, P317, P321, P330, P332+P317, P362+P364, P405, P501

Identifiers

CAS number

1532-71-4

SMILES

C1=CC=C2C(=C1)C=CN=C2Br

InChIKey

YWWZASFPWWPUBN-UHFFFAOYSA-N

InChI

InChI=1S/C9H6BrN/c10-9-8-4-2-1-3-7(8)5-6-11-9/h1-6H

Weigh it out

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

Work with 1-Bromoisoquinoline

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(2H)-Isoquinolinone491-30-554 % similar 1-Methylisoquinoline1721-93-352 % similar 1-Chloroisoquinoline19493-44-852 % similar Phenylisoquinoline3297-72-152 % similar 1-Isoquinolinecarbonitrile1198-30-748 % similar 1-Isoquinolinemethanol27311-63-347 % similar 1-Bromoisoquinolin-3-amine13130-79-545 % similar 1-Bromonaphthalene90-11-944 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

4-Bromoisoquinoline1532-97-4 8-Bromoquinoline16567-18-3 2-Bromoquinoline2005-43-8 3-Bromoisoquinoline34784-02-6 5-Bromoisoquinoline34784-04-8 6-Bromoisoquinoline34784-05-9 4-Bromoquinoline3964-04-3 5-Bromoquinoline4964-71-0

Elsewhere

PubChem CAS Common Chemistry NIST WebBook