1-Fluoro-4-(isothiocyanatomethyl)benzene

C₈H₆FNSCAS 2740-88-7167.20 g/mol

Open in Covalent MOL file

Aryl halide Isothiocyanate

Properties

Molecular formula: C₈H₆FNS
Molar mass: 167.20 g/mol
Exact mass: 167.0205 Da
Boiling point: 122–124 °C (at 8 Torr)
logP: 2.43Crippen 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

2740-88-7

SMILES

Fc1ccc(CN=C=S)cc1

InChIKey

LPVNPJMEWWUFHD-UHFFFAOYSA-N

InChI

InChI=1S/C8H6FNS/c9-8-3-1-7(2-4-8)5-10-6-11/h1-4H,5H2

Weigh it out

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

Names and synonyms

5 names

Benzene, 1-fluoro-4-(isothiocyanatomethyl)-
Isothiocyanic acid, p-fluorobenzyl ester
p-Fluorobenzyl isothiocyanate
4-Fluorobenzyl isothiocyanate
1-(Isothiocyanatomethyl)-4-fluorobenzene

Work with 1-Fluoro-4-(isothiocyanatomethyl)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

Benzyl isothiocyanate622-78-661 % similar 1-Fluoro-4-(isocyanatomethyl)benzene132740-43-360 % similar 1-Chloro-4-(isothiocyanatomethyl)benzene3694-45-960 % similar 1-(Isothiocyanatomethyl)-4-methylbenzene3694-46-060 % similar 4-Methoxybenzyl isothiocyanate3694-57-355 % similar 4-Fluorophenyl isothiocyanate1544-68-950 % similar 3,4-Dimethoxybenzyl isothiocyanate14596-50-046 % similar 1-Chloro-3-(isothiocyanatomethyl)benzene3694-58-446 % 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 5-Fluoro-2-methylbenzothiazole399-75-7 4-Fluoro-2-methylphenyl isothiocyanate52317-97-2 3-Fluorobenzyl isothiocyanate63351-94-0 2-Fluorobenzyl isothiocyanate64382-80-5

Elsewhere

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