2-Methylphenyl isothiocyanate

C₈H₇NSCAS 614-69-7149.21 g/mol

Open in Covalent MOL file

Isothiocyanate

Properties

Molecular formula: C₈H₇NS
Molar mass: 149.21 g/mol
Exact mass: 149.0299 Da
Density: 1.12 g/mL
Melting point: 236 °C
Boiling point: 238–240 °C
logP: 2.73Crippen estimate
Polar surface area: 12.4 Å²
H-bond donors / acceptors: 0 / 2
Rotatable bonds: 1

Hazards

Warning

H302 Harmful if swallowed97.9% of notifiers
H312 Harmful in contact with skin97.9% of notifiers
H315 Causes skin irritation89.4% of notifiers
H319 Causes serious eye irritation89.4% of notifiers
H332 Harmful if inhaled97.9% of notifiers
H335 May cause respiratory irritation89.4% of notifiers

Aggregated from 47 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

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

Identifiers

CAS number

614-69-7

SMILES

Cc1ccccc1N=C=S

InChIKey

JYKYYPPZLPVIBY-UHFFFAOYSA-N

InChI

InChI=1S/C8H7NS/c1-7-4-2-3-5-8(7)9-6-10/h2-5H,1H3

Weigh it out

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

Names and synonyms

7 names

Benzene, 1-isothiocyanato-2-methyl-
Isothiocyanic acid, o-tolyl ester
1-Isothiocyanato-2-methylbenzene
o-Tolyl isothiocyanate
o-Methylphenyl isothiocyanate
2-Tolyl isothiocyanate
NSC 220230

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

Similar compounds

2,3-Dimethylphenyl isothiocyanate1539-20-469 % similar 1-Bromo-2-isothiocyanatobenzene13037-60-061 % similar 2-Isothiocyanato-1,3-dimethylbenzene19241-16-861 % similar 2-Methylphenyl isocyanate614-68-659 % similar 2-Iodophenyl isothiocyanate98041-44-259 % similar 2,5-Dimethylphenyl isothiocyanate19241-15-758 % similar 1-Isothiocyanato-2,4-dimethylbenzene39842-01-858 % similar 5-Fluoro-o-tolyl Isothiocyanate175205-39-755 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

2-Methylbenzothiazole120-75-2 Benzo(b)thiophen-5-amine20532-28-9 4-(Methylthio)benzonitrile21382-98-9 Tropeolin3012-37-1 2-(Phenylthio)acetonitrile5219-61-4 m-Tolylisothiocyanate621-30-7 p-Tolyl isothiocyanate622-59-3 Benzyl isothiocyanate622-78-6

Elsewhere

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