3-Fluorobenzyl isothiocyanate

C8H6FNSCAS 63351-94-0167.20 g/mol

Open in Covalent MOL file
FNS
Aryl halideIsothiocyanate

Properties

Molecular formula
C8H6FNS
Molar mass
167.20 g/mol
Exact mass
167.0205 Da
logP
2.43Crippen estimate
Polar surface area
12.4 Ų
H-bond donors / acceptors
0 / 2
Rotatable bonds
2

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, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number
63351-94-0
SMILES
C1=CC(=CC(=C1)F)CN=C=S
InChIKey
CCKNPKNHNFDGND-UHFFFAOYSA-N
InChI
InChI=1S/C8H6FNS/c9-8-3-1-2-7(4-8)5-10-6-11/h1-4H,5H2

Weigh it out

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

Work with 3-Fluorobenzyl isothiocyanate

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-Chloro-3-(isothiocyanatomethyl)benzene3694-58-464 % similar Benzyl isothiocyanate622-78-660 % similar 1-Chloro-4-(isothiocyanatomethyl)benzene3694-45-950 % similar 3-Fluorophenyl isothiocyanate404-72-850 % similar 1-Chloro-2-(isothiocyanatomethyl)benzene18967-44-747 % similar 3,4-Dimethoxybenzyl isothiocyanate14596-50-046 % similar 1-(Isothiocyanatomethyl)-4-methylbenzene3694-46-046 % similar 3-Fluorobenzeneacetonitrile501-00-846 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

5-Fluoro-o-tolyl Isothiocyanate175205-39-7 (4-Fluorophenylthio)acetonitrile18527-21-4 1-Fluoro-4-(isothiocyanatomethyl)benzene2740-88-7 5-Fluoro-2-methylbenzothiazole399-75-7 4-Fluoro-2-methylphenyl isothiocyanate52317-97-2 2-Fluorobenzyl isothiocyanate64382-80-5

Elsewhere

PubChem CAS Common Chemistry NIST WebBook