2,3-Dimethylphenyl isothiocyanate

C₉H₉NSCAS 1539-20-4163.24 g/mol

Open in Covalent MOL file

Properties

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

Hazards

Danger

H302 Harmful if swallowed50% of notifiers
H312 Harmful in contact with skin50% of notifiers
H314 Causes severe skin burns and eye damage50% of notifiers
H315 Causes skin irritation50% of notifiers
H319 Causes serious eye irritation50% of notifiers
H332 Harmful if inhaled50% of notifiers
H334 May cause allergy or asthma symptoms or breathing difficulties 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

P233, P260, P261, P264, P264+P265, P270, P271, P280, P284, 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, P342+P316, P362+P364, P363, P403, P403+P233, P405, P501

Identifiers

CAS number

1539-20-4

SMILES

CC1=C(C(=CC=C1)N=C=S)C

InChIKey

VASTZUGVKHOFPE-UHFFFAOYSA-N

InChI

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

Weigh it out

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

Names and synonyms

1 names

2,3-Dimethylphenylisothiocyanate

Work with 2,3-Dimethylphenyl 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

2-Methylphenyl isothiocyanate614-69-769 % similar 3-Chloro-o-tolyl isothiocyanate19241-35-166 % similar 2,3-Dimethylphenyl isocyanate1591-99-763 % similar 2-Chloro-6-methylphenyl isothiocyanate19241-34-051 % similar 4-Chloro-2-isothiocyanato-1-methylbenzene19241-36-250 % similar 4-Chloro-1-isothiocyanato-2-methylbenzene23165-53-950 % similar 1-Isothiocyanato-2,4-dimethylbenzene39842-01-849 % similar 2-Chlorophenyl isothiocyanate2740-81-048 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

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 2,6-Dimethylbenzothiazole2941-71-1

Elsewhere

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