1-Isothiocyanato-2,4-dimethylbenzene

C₉H₉NSCAS 39842-01-8163.24 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

H301 Toxic if swallowed89.1% of notifiers
H302 Harmful if swallowed10.9% of notifiers
H312 Harmful in contact with skin13% of notifiers
H314 Causes severe skin burns and eye damage10.9% of notifiers
H315 Causes skin irritation89.1% of notifiers
H317 May cause an allergic skin reaction87% of notifiers
H319 Causes serious eye irritation89.1% of notifiers
H332 Harmful if inhaled13% of notifiers
H334 May cause allergy or asthma symptoms or breathing difficulties if inhaled87% of notifiers
H335 May cause respiratory irritation91.3% of notifiers

Aggregated from 46 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P233, P260, P261, P264, P264+P265, P270, P271, P272, P280, P284, P301+P316, 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, P333+P317, P337+P317, P342+P316, P362+P364, P363, P403, P403+P233, P405, P501

Identifiers

CAS number

39842-01-8

SMILES

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

InChIKey

HOHSBFCSOARUBF-UHFFFAOYSA-N

InChI

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

Weigh it out

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

Names and synonyms

1 names

2,4-Dimethylphenyl isothiocyanate

Work with 1-Isothiocyanato-2,4-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-Bromo-4-methylphenyl isothiocyanate19241-39-569 % similar 4-Bromo-1-isothiocyanato-2-methylbenzene19241-38-464 % similar 4-Chloro-1-isothiocyanato-2-methylbenzene23165-53-964 % similar 4-Fluoro-2-methylphenyl isothiocyanate52317-97-264 % similar 2,4,6-Trimethylphenyl isothiocyanate6095-82-558 % similar 2-Methylphenyl isothiocyanate614-69-758 % similar 2-Methoxy-5-methylphenyl isothiocyanate190774-56-256 % similar 2-Methyl-4-nitrophenyl isothiocyanate135805-96-854 % 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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