1-Fluoro-4-(1-isothiocyanatoethyl)benzene

C₉H₈FNSCAS 182565-27-1181.23 g/mol

Open in Covalent MOL file

Aryl halide Isothiocyanate

Properties

Molecular formula: C₉H₈FNS
Molar mass: 181.23 g/mol
Exact mass: 181.0361 Da
logP: 2.99Crippen estimate
Polar surface area: 12.4 Å²
H-bond donors / acceptors: 0 / 2
Rotatable bonds: 2

Hazards

Danger

H302 Harmful if swallowed100% of notifiers
H312 Harmful in contact with skin100% of notifiers
H314 Causes severe skin burns and eye damage80% of notifiers
H315 Causes skin irritation20% of notifiers
H319 Causes serious eye irritation20% of notifiers
H332 Harmful if inhaled100% of notifiers
H335 May cause respiratory irritation20% of notifiers

Aggregated from 5 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P260, P261, P264, P264+P265, P270, P271, P280, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P351+P338, P305+P354+P338, P316, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P363, P403+P233, P405, P501

Identifiers

CAS number

182565-27-1

SMILES

CC(C1=CC=C(C=C1)F)N=C=S

InChIKey

JXMBAXGHCKMDES-UHFFFAOYSA-N

InChI

InChI=1S/C9H8FNS/c1-7(11-6-12)8-2-4-9(10)5-3-8/h2-5,7H,1H3

Weigh it out

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

Names and synonyms

1 names

4-Fluoro-alpha-methylbenzyl isothiocyanate

Work with 1-Fluoro-4-(1-isothiocyanatoethyl)benzene

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-Isothiocyanatoethyl)benzene32393-32-165 % similar 4-Fluorophenyl isothiocyanate1544-68-945 % similar 1-Fluoro-4-(isothiocyanatomethyl)benzene2740-88-742 % similar (R)-1-(4-Fluorophenyl)ethanol101219-68-541 % similar (-)-1-(4-Fluorophenyl)ethanol101219-73-241 % similar (+)-1-(4-Fluorophenyl)ethylamine374898-01-841 % similar 1-(4-Fluorophenyl)ethylamine403-40-741 % similar 1-(4-Fluorophenyl)ethanol403-41-841 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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