3,5-Di-tert-butyl-4-hydroxybenzonitrile

C₁₅H₂₁NOCAS 1988-88-1231.34 g/mol

Open in Covalent MOL file

Nitrile Phenol

Properties

Molecular formula: C₁₅H₂₁NO
Molar mass: 231.34 g/mol
Exact mass: 231.1623 Da
logP: 3.86Crippen estimate
Polar surface area: 44.0 Å²
H-bond donors / acceptors: 1 / 2
Rotatable bonds: 0

Hazards

Warning

H302 Harmful if swallowed80% of notifiers
H312 Harmful in contact with skin80% of notifiers
H315 Causes skin irritation80% of notifiers
H319 Causes serious eye irritation100% of notifiers
H332 Harmful if inhaled80% of notifiers
H335 May cause respiratory irritation80% of notifiers
H413 May cause long lasting harmful effects to aquatic life20% of notifiers

Aggregated from 5 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

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, P501

Identifiers

CAS number

1988-88-1

SMILES

CC(C)(C)C1=CC(=CC(=C1O)C(C)(C)C)C#N

InChIKey

AKXIIOLURNATOC-UHFFFAOYSA-N

InChI

InChI=1S/C15H21NO/c1-14(2,3)11-7-10(9-16)8-12(13(11)17)15(4,5)6/h7-8,17H,1-6H3

Weigh it out

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

Names and synonyms

1 names

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

Work with 3,5-Di-tert-butyl-4-hydroxybenzonitrile

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

3,5-Di-tert-butyl-4-hydroxyphenylacetonitrile1611-07-056 % similar 2,4,6-Tri-tert-butylphenol732-26-355 % similar Butylated hydroxytoluene128-37-053 % similar 2,6-Di-tert-butyl-4-ethylphenol4130-42-153 % similar 3,5-Di-tert-butyl-4-hydroxybenzyl alcohol88-26-653 % similar 4-Bromo-2,6-di-tert-butylphenol1139-52-252 % similar 4,4'-Methylenebis(2,6-di-tert-butylphenol)118-82-152 % similar 4-Hydroxy-3,5-dimethylbenzonitrile4198-90-752 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

4-(Octyloxy)benzonitrile88374-55-4

Elsewhere

PubChem CAS Common Chemistry NIST WebBook