2-Isothiocyanato-1,3-dimethylbenzene

C₉H₉NSCAS 19241-16-8163.24 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: 89 °C (at 2 Torr)
logP: 3.04Crippen estimate
Polar surface area: 12.4 Å²
H-bond donors / acceptors: 0 / 2
Rotatable bonds: 1

Hazards

Warning

H302 Harmful if swallowed100% of notifiers
H315 Causes skin irritation90.7% of notifiers
H317 May cause an allergic skin reaction90.7% of notifiers
H319 Causes serious eye irritation90.7% of notifiers
H335 May cause respiratory irritation90.7% of notifiers

Aggregated from 43 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P270, P271, P272, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P333+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

19241-16-8

SMILES

Cc1cccc(C)c1N=C=S

InChIKey

UULUECCNPPJFBU-UHFFFAOYSA-N

InChI

InChI=1S/C9H9NS/c1-7-4-3-5-8(2)9(7)10-6-11/h3-5H,1-2H3

Weigh it out

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

Names and synonyms

6 names

Benzene, 2-isothiocyanato-1,3-dimethyl-
Isothiocyanic acid, 2,6-xylyl ester
2,6-Dimethylphenyl isothiocyanate
2,6-Xylyl isothiocyanate
NSC 172978
2,6-Dimethylphenyl thioisocyanate

Work with 2-Isothiocyanato-1,3-dimethylbenzene

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

2-Chloro-6-methylphenyl isothiocyanate19241-34-075 % similar 2-Ethyl-6-methylphenyl isothiocyanate66609-04-968 % similar 2,4,6-Trimethylphenyl isothiocyanate6095-82-561 % similar 2-Methylphenyl isothiocyanate614-69-761 % similar 2,6-Dimethylphenyl isocyanate28556-81-257 % similar 4-Bromo-2,6-dimethylphenyl isothiocyanate32265-82-057 % similar 2,6-Dichlorophenyl isothiocyanate6590-95-054 % similar 2,6-Difluorophenyl isothiocyanate207974-17-252 % 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 4-Isothiocyanato-1,2-dimethylbenzene19241-17-9 1-Ethyl-2-isothiocyanatobenzene19241-19-1 3-Ethylphenyl isothiocyanate19241-20-4 Phenethyl isothiocyanate2257-09-2 2,6-Dimethylbenzothiazole2941-71-1

Elsewhere

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