CAS 1611-07-0 (3,5-Di-tert-butyl-4-hydroxyphenyl)acetonitrile (HCID 615568)

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Basic information

CAS: 1611-07-0
Standard SMILES: CC(C)(C)c1cc(CC#N)cc(C(C)(C)C)c1O
InChIKey: BEQZSRGZHCDMMH-UHFFFAOYSA-N
Molecular formula: C16H23NO
Average molar mass: 245.36 g/mol
Monoisotopic mass: 245.17796436

Names & identifiers

Preferred name: (3,5-Di-tert-butyl-4-hydroxyphenyl)acetonitrile
IUPAC: 2-(3,5-ditert-butyl-4-hydroxyphenyl)acetonitrile
English name: 3,5-DI-TERT-BUTYL-4-HYDROXYPHENYLACETONITRILE
Molecular formula: C16H23NO
Molecular weight: 245.36

Names & synonyms

1611-07-0(3,5-Di-tert-butyl-4-hydroxyphenyl)acetonitrileDTXSID70346841RefChem:207392DTXCID002979133,5-Di-Tert-Butyl-4-Hydroxyphenylacetonitrile2-(3,5-di-tert-butyl-4-hydroxyphenyl)acetonitrile2-(3,5-ditert-butyl-4-hydroxyphenyl)acetonitrileMFCD00156139Benzeneacetonitrile, 3,5-bis(1,1-dimethylethyl)-4-hydroxy-3,5-Bis(tert-butyl)-4-hydroxyphenylacetonitrileSCHEMBL3798584

Show more names

3,5-di-tert-butyl-4-hydroxybenzyl cyanide(3,5-DI-T-BUTYL-4-HYDROXYPHENYL)ACETONITRILE3,5-Di-tert-butyl-4-hydroxyphenylacetonitrile, 982-[3,5-DI(TERT-BUTYL)-4-HYDROXYPHENYL]ACETONITRILE

2-(3,5-DI(TERT-BUTYL)-4-HYDROXYPHENYL)ACETONITRILEAKOS022181905PS-75304-hydroxy-3,5-di-t-butylphenylacetonitrile4-hydroxy-3,5-di-t-butylphenyl-acetonitrileCS-0313276ST508259172,6-Bis(1,1-dimethylethyl)-4-cyanomethylphenol

Database identifiers

CAS: 1611-07-0

Properties

Computed structural properties

XLogP: 4.6
Topological polar surface area: 44 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 2
Rotatable bonds: 3
Heavy atoms: 18
Formal charge: 0
Complexity: 301

Physicochemical properties

Melting point: 104 °C · 104 °C
Boiling point: 323 · 323.0±37.0 °C(Predicted)
Density: 0.991 · 0.991±0.06 g/cm3(Predicted)
storage temp.: 2 · 2-8°C
pka: 11.67 · 11.67±0.40(Predicted)
CAS DataBase Reference: 1611 · 1611-07-0(CAS DataBase Reference)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319-H335
Precautionary statements: 280 h-P305+P351+P338 · P280h-P305+P351+P338
Hazard Codes: Xi
Risk Statements: 20 · 20/21/22
Safety Statements: 22 · 22-36/37/39-45
RIDADR: 3276 · 3276
Hazard Note: Irritant
HazardClass: 6.1 · 6.1

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, 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 4 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.