1-(Isothiocyanatomethyl)-4-methylbenzene

C₉H₉NSCAS 3694-46-0163.24 g/mol

Open in Covalent MOL file

Isothiocyanate

Properties

Molecular formula: C₉H₉NS
Molar mass: 163.24 g/mol
Exact mass: 163.0456 Da
Boiling point: 155 °C (at 17 Torr)
logP: 2.60Crippen estimate
Polar surface area: 12.4 Å²
H-bond donors / acceptors: 0 / 2
Rotatable bonds: 2

Hazards

Danger

H302 Harmful if swallowed80% of notifiers
H312 Harmful in contact with skin80% 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 inhaled80% 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

3694-46-0

SMILES

Cc1ccc(CN=C=S)cc1

InChIKey

OAXIUBJXQISJEV-UHFFFAOYSA-N

InChI

InChI=1S/C9H9NS/c1-8-2-4-9(5-3-8)6-10-7-11/h2-5H,6H2,1H3

Weigh it out

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

Names and synonyms

6 names

Benzene, 1-(isothiocyanatomethyl)-4-methyl-
Isothiocyanic acid, p-methylbenzyl ester
p-Methylbenzyl isothiocyanate
4-Methylbenzyl isothiocyanate
1-Isothiocyanatomethyl-4-methylbenzene
NSC 221231

Work with 1-(Isothiocyanatomethyl)-4-methylbenzene

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-(isothiocyanatomethyl)benzene2740-88-760 % similar 1-Chloro-4-(isothiocyanatomethyl)benzene3694-45-960 % similar 1-(Isocyanatomethyl)-4-methylbenzene56651-57-160 % similar 4-Methoxybenzyl isothiocyanate3694-57-359 % similar 3,4-Dimethoxybenzyl isothiocyanate14596-50-050 % similar p-Tolyl isothiocyanate622-59-350 % similar 1,2-Bis(4-methylphenyl)ethane538-39-646 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

2,3-Dimethylphenyl isothiocyanate1539-20-4 4-Ethylphenyl isothiocyanate18856-63-8 2,5-Dimethylphenyl isothiocyanate19241-15-7 2-Isothiocyanato-1,3-dimethylbenzene19241-16-8 4-Isothiocyanato-1,2-dimethylbenzene19241-17-9 1-Ethyl-2-isothiocyanatobenzene19241-19-1 3-Ethylphenyl isothiocyanate19241-20-4 Phenethyl isothiocyanate2257-09-2

Elsewhere

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