1-(1,1-Dimethylethyl)-4-isothiocyanatobenzene

C₁₁H₁₃NSCAS 19241-24-8191.29 g/mol

Open in Covalent MOL file

Isothiocyanate

Properties

Molecular formula: C₁₁H₁₃NS
Molar mass: 191.29 g/mol
Exact mass: 191.0769 Da
Melting point: 30 °C
Boiling point: 105 °C (at 1.3 Torr)
logP: 3.72Crippen estimate
Polar surface area: 12.4 Å²
H-bond donors / acceptors: 0 / 2
Rotatable bonds: 1

Hazards

Danger

H301+H331 Toxic if swallowed or if inhaled50% of notifiers
H301 Toxic if swallowed50% of notifiers
H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H331 Toxic 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

P261, P264, P264+P265, P270, P271, P280, P301+P316, P302+P352, P304+P340, P305+P351+P338, P316, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

19241-24-8

SMILES

CC(C)(C)c1ccc(N=C=S)cc1

InChIKey

OCGNNCBNRBTUCG-UHFFFAOYSA-N

InChI

InChI=1S/C11H13NS/c1-11(2,3)9-4-6-10(7-5-9)12-8-13/h4-7H,1-3H3

Weigh it out

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

Names and synonyms

5 names

Benzene, 1-(1,1-dimethylethyl)-4-isothiocyanato-
Isothiocyanic acid, p-tert-butylphenyl ester
4-tert-Butylphenyl isothiocyanate
p-tert-Butylphenyl isothiocyanate
1-tert-Butyl-4-isothiocyanatobenzene

Work with 1-(1,1-Dimethylethyl)-4-isothiocyanatobenzene

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

Bitoscanate4044-65-963 % similar 4-(Trifluoromethyl)phenyl isothiocyanate1645-65-460 % similar p-Tolyl isothiocyanate622-59-355 % similar 1,4-Di-tert-butylbenzene1012-72-250 % similar Phenyl isothiocyanate103-72-050 % similar 4-Isothiocyanatobenzenamine15191-25-050 % similar 4-Fluorophenyl isothiocyanate1544-68-950 % similar 4-Ethylphenyl isothiocyanate18856-63-850 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

1-Butyl-4-isothiocyanatobenzene23165-44-8

Elsewhere

PubChem CAS Common Chemistry NIST WebBook