4-Isothiocyanato-1,2-dimethylbenzene

C₉H₉NSCAS 19241-17-9163.24 g/mol

Open in Covalent MOL file

Properties

Molecular formula: C₉H₉NS
Molar mass: 163.24 g/mol
Exact mass: 163.0456 Da
Boiling point: 263–264 °C
logP: 3.04Crippen estimate
Polar surface area: 12.4 Å²
H-bond donors / acceptors: 0 / 2
Rotatable bonds: 1

Identifiers

CAS number

19241-17-9

SMILES

Cc1ccc(N=C=S)cc1C

InChIKey

JFSHJWKBNJMGOK-UHFFFAOYSA-N

InChI

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

Weigh it out

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

Names and synonyms

3 names

Benzene, 4-isothiocyanato-1,2-dimethyl-
Isothiocyanic acid, 3,4-xylyl ester
3,4-Dimethylphenyl isothiocyanate

Work with 4-Isothiocyanato-1,2-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 Boiling point under vacuumAt any pressure, from its normal boiling point Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Bitoscanate4044-65-956 % similar P-Tolyl isothiocyanate622-59-355 % similar 3-Methylphenyl isothiocyanate621-30-753 % similar 3,4-Difluorophenyl isothiocyanate113028-75-450 % similar 4-Isothiocyanato-1,2-dimethoxybenzene33904-04-050 % similar 1,2-Dichloro-4-isothiocyanatobenzene6590-94-950 % similar 4-Fluoro-2-isothiocyanato-1-methylbenzene175205-39-749 % similar 4-Chloro-2-isothiocyanato-1-methylbenzene19241-36-249 % similar

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

Same formula

2-Isothiocyanato-1,3-dimethylbenzene19241-16-8 1-Ethyl-2-isothiocyanatobenzene19241-19-1 3-Ethylphenyl isothiocyanate19241-20-4 Phenethyl isothiocyanate2257-09-2 2,6-Dimethylbenzothiazole2941-71-1 (1-Isothiocyanatoethyl)benzene32393-32-1 1-(Isothiocyanatomethyl)-4-methylbenzene3694-46-0 4-(Methylthio)benzeneacetonitrile38746-92-8

Elsewhere

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