Benzonitrile, 3,5-bis(1,1-dimethylethyl)-4-hydroxy-

HCID 137274

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Basic information

CAS: 1988-88-1
Standard SMILES: CC(C)(C)c1cc(C#N)cc(C(C)(C)C)c1O
InChIKey: AKXIIOLURNATOC-UHFFFAOYSA-N
Molecular formula: C15H21NO
Average molar mass: 231.33 g/mol
Monoisotopic mass: 231.16231429

Names & identifiers

Preferred name: Benzonitrile, 3,5-bis(1,1-dimethylethyl)-4-hydroxy-
IUPAC: 3,5-ditert-butyl-4-hydroxybenzonitrile
English name: 3,5-DI-TERT-BUTYL-4-HYDROXYBENZONITRILE
Molecular formula: C15H21NO
Molecular weight: 231.33

Names & synonyms

1988-88-1Benzonitrile, 3,5-bis(1,1-dimethylethyl)-4-hydroxy-DTXSID90173636RefChem:1079341DTXCID70961273,5-di-tert-butyl-4-hydroxybenzonitrile3,5-Ditert-butyl-4-hydroxybenzonitrile3,5-Di(tert-butyl)-4-hydroxybenzonitrileBenzonitrile, 3,5-di-tert-butyl-4-hydroxy-MFCD001561373,5-Bis(tert-butyl)-4-hydroxybenzonitrile3,5-bis(tert-butyl)-4-hydroxybenzenecarbonitrile

Show more names

AKOS B0042374-Cyano-2,6-di-tert-butylphenol2,6-Bis(tert-butyl)-4-cyanophenol3,5-Bis(tert-butyl)-4-hydroxybenzonitrile 97%3,5-Bis(1,1-Dimethylethyl)-4-Hydroxy-BenzonitrileBenzonitrile,3,5-bis(1,1-diMethylethyl)-4-hydroxy-

CHEMBL225219SCHEMBL3578249NIOSH/DI2459780HMS1577J04NSC226258SBB019892STK3468053,5-Di-t-butyl-4-hydroxybenzonitrile

Database identifiers

CAS: 1988-88-1
PubChem CID: 137274
DTXSID: DTXSID90173636
ChEMBL: CHEMBL225219
EC Number: 678-672-5
Nikkaji: J414.220I

Properties

Computed structural properties

XLogP: 4.6
Topological polar surface area: 44 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 2
Rotatable bonds: 2
Heavy atoms: 17
Formal charge: 0
Complexity: 288

Physicochemical properties

Melting point: 144 °C · 144 °C
form: crystalline powder
color: Light yellow
CAS DataBase Reference: 1988 · 1988-88-1(CAS DataBase Reference)
Symbol(GHS): 6 · GHS06
Signal word: Warning
Hazard statements: 302 · H302-H312-H315-H319-H331-H335
Precautionary statements: 261 · P261-P280-P304+P340-P305+P351+P338-P405-P501a
Risk Statements: 20 · 20/21/22-36/37/38
Safety Statements: 26 · 26-36/37/39-45
RIDADR: 3276 · 3276
HazardClass: 6.1 · 6.1
PackingGroup: III
HS Code: 2926907090 · 2926907090

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (80%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P273, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, 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 5 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.