4-Fluoroisoquinoline

C₉H₆FNCAS 394-67-2147.15 g/mol

Open in Covalent MOL file

Aryl halide

Properties

Molecular formula: C₉H₆FN
Molar mass: 147.15 g/mol
Exact mass: 147.0484 Da
logP: 2.37Crippen estimate
Polar surface area: 12.9 Å²
H-bond donors / acceptors: 0 / 1
Rotatable bonds: 0

Hazards

Warning

H302 Harmful if swallowed66.7% of notifiers
H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H335 May cause respiratory irritation66.7% of notifiers

Aggregated from 3 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, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

394-67-2

SMILES

C1=CC=C2C(=C1)C=NC=C2F

InChIKey

VFFQGPWQVYUFLV-UHFFFAOYSA-N

InChI

InChI=1S/C9H6FN/c10-9-6-11-5-7-3-1-2-4-8(7)9/h1-6H

Weigh it out

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

Work with 4-Fluoroisoquinoline

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-Fluoronaphthalene321-38-054 % similar 4-Bromoisoquinoline1532-97-452 % similar 4-Isoquinolinamine23687-25-452 % similar 4-Isoquinolineboronic acid192182-56-247 % similar Isoquinoline-4-carbaldehyde22960-16-347 % similar 3-Bromo-1-fluoronaphthalene13772-59-344 % similar 4-Nitroisoquinoline36073-93-543 % similar Isoquinoline-4-carboxylic acid7159-36-643 % similar

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

Same formula

4-Fluorocinnamonitrile24654-48-6 8-Fluoroquinoline394-68-3 6-Fluoroquinoline396-30-5

Elsewhere

PubChem CAS Common Chemistry NIST WebBook