4-tert-Butylphenyl Isothiocyanate

HCID 140503

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Basic information

CAS: 19241-24-8
Standard SMILES: CC(C)(C)c1ccc(N=C=S)cc1
InChIKey: OCGNNCBNRBTUCG-UHFFFAOYSA-N
Molecular formula: C11H13NS
Average molar mass: 191.29 g/mol
Monoisotopic mass: 191.07687042

Names & identifiers

Preferred name: 4-tert-Butylphenyl Isothiocyanate
IUPAC: 1-tert-butyl-4-isothiocyanatobenzene
English name: 4-TERT-BUTYLPHENYL ISOTHIOCYANATE
Molecular formula: C11H13NS
Molecular weight: 191.29

Names & synonyms

4-tert-Butylphenyl isothiocyanateRefChem:526892671-011-119241-24-81-tert-Butyl-4-isothiocyanatobenzene4-(tert-butyl)phenyl isothiocyanate4-tert-butylPHENylisoTHIOCYANATE4-t-Butylphenyl isothiocyanateBenzene, 1-(1,1-dimethylethyl)-4-isothiocyanato-MFCD00022059p-t-butylphenyl isothiocyanateIsothiocyanic Acid 4-tert-Butylphenyl Ester

Show more names

RARECHEM AQ A4 01204-tert-ButylphenylIsothiocyanate>1-tert-Butyl-4-isothiocyanatobenzene4-tert-Butylphenyl isothiocyate, 99%1-(1,1-Dimethylethyl)-4-isothiocyanatobenzene

Benzene,1-(1,1-dimethylethyl)-4-isothiocyanato-1-(tert-butyl)-4-isothiocyanatobenzene2-chloro(ethylbenzene)4-t-butylphenylisothiocyanateSCHEMBL14349854-tert-butylphenyl-isothiocyanateDTXSID801728304-(tert-butyl)benzenisothiocyanate

Database identifiers

CAS: 19241-24-8
PubChem CID: 140503
DTXSID: DTXSID80172830
EC Number: 671-011-1
Nikkaji: J307.728D

Properties

Computed structural properties

XLogP: 5.2
Topological polar surface area: 44.5 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 2
Heavy atoms: 13
Formal charge: 0
Complexity: 203

Physicochemical properties

Melting point: 42 °C · 42 °C
Boiling point: 92 °C · 92 °C
Density: 0.96 · 0.96±0.1 g/cm3(Predicted)
storage temp.: 2 · Inert atmosphere,2-8°C
form: powder to crystal
color: White to Orange to Green
CAS DataBase Reference: 19241 · 19241-24-8(CAS DataBase Reference)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319-H332-H335
Precautionary statements: 261 · P261-P280-P305+P351+P338
Hazard Codes: T,Xi
Risk Statements: 20 · 20/21/22-36/37/38-43
Safety Statements: 26 · 26-36/37/39-36/37
RIDADR: 2811 · 2811
HazardClass: KEEP COLD, LACHRYMATOR, TOXIC
PackingGroup: III
HS Code: 2930909899 · 2930909899

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H301+H331 (50%): Toxic if swallowed or if inhaled [Danger Acute toxicity, oral; acute toxicity, inhalation]

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, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.