5-Fluoro-o-tolyl Isothiocyanate

C₈H₆FNSCAS 175205-39-7167.20 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
logP: 2.87Crippen estimate
Polar surface area: 12.4 Å²
H-bond donors / acceptors: 0 / 2
Rotatable bonds: 1

Hazards

Warning

H302 Harmful if swallowed50% of notifiers
H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H332 Harmful if inhaled50% of notifiers
H335 May cause respiratory irritation100% of notifiers

Aggregated from 2 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

175205-39-7

SMILES

Cc1ccc(F)cc1N=C=S

InChIKey

QVCYTKXGZLOVFA-UHFFFAOYSA-N

InChI

InChI=1S/C8H6FNS/c1-6-2-3-7(9)4-8(6)10-5-11/h2-4H,1H3

Weigh it out

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

Names and synonyms

3 names

4-Fluoro-2-isothiocyanato-1-methylbenzene
Benzene, 4-fluoro-2-isothiocyanato-1-methyl-
5-Fluoro-2-methylphenyl isothiocyanate

Work with 5-Fluoro-o-tolyl 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

5-Fluoro-2-methylphenyl isocyanate67191-93-965 % similar 2,5-Dimethylphenyl isothiocyanate19241-15-764 % similar 2,5-Difluorophenyl isothiocyanate206559-57-164 % similar 1-Bromo-4-fluoro-2-isothiocyanatobenzene175205-35-360 % similar 4-Chloro-2-isothiocyanato-1-methylbenzene19241-36-260 % similar 2,4-Difluoro-1-isothiocyanatobenzene141106-52-759 % similar 2-Methylphenyl isothiocyanate614-69-755 % similar 1-Isothiocyanato-2,4-dimethylbenzene39842-01-850 % similar

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

Same formula

(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 3-Fluorobenzyl isothiocyanate63351-94-0 2-Fluorobenzyl isothiocyanate64382-80-5

Elsewhere

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