chempirical

4-Fluorocinnamonitrile

C9H6FNCAS 24654-48-6147.15 g/mol

Open in Covalent MOL file
NF
AlkeneAryl halideNitrile

Properties

Molecular formula
C9H6FN
Molar mass
147.15 g/mol
Exact mass
147.0484 Da
logP
2.36Crippen estimate
Polar surface area
23.8 Ų
H-bond donors / acceptors
0 / 1
Rotatable bonds
1
Double bonds
EE/Z, in SMILES order

Hazards

Warning
Irritant (GHS07)

Aggregated from the 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
24654-48-6
SMILES
C1=CC(=CC=C1/C=C/C#N)F
InChIKey
WVWTVBZOOBKCKI-OWOJBTEDSA-N
InChI
InChI=1S/C9H6FN/c10-9-5-3-8(4-6-9)2-1-7-11/h1-6H/b2-1+

Weigh it out

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

Work with 4-Fluorocinnamonitrile

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

Cinnamonitrile1885-38-762 % similar Cinnamonitrile4360-47-862 % similar 4-Methoxycinnamonitrile28446-68-653 % similar 3-(4-Fluorophenyl)-2-propenal24654-55-545 % similar trans-2-(4-Fluorophenyl)vinylboronic acid214907-24-144 % similar 4-Fluorochalcone1608-51-142 % similar 4-Fluorobenzonitrile1194-02-141 % similar 4-Fluorostyrene405-99-241 % similar

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

Same formula

4-Fluoroisoquinoline394-67-2 8-Fluoroquinoline394-68-3 6-Fluoroquinoline396-30-5

Elsewhere

PubChem CAS Common Chemistry NIST WebBook