2,6-Di-tert-butyl-4-nitrophenol

C₁₄H₂₁NO₃CAS 728-40-5251.33 g/mol

Open in Covalent MOL file

Nitro Phenol

Properties

Molecular formula: C₁₄H₂₁NO₃
Molar mass: 251.33 g/mol
Exact mass: 251.1521 Da
Melting point: 157.5 °C (decomposes)
logP: 3.90Crippen estimate
Polar surface area: 63.4 Å²
H-bond donors / acceptors: 1 / 3
Rotatable bonds: 1

Hazards

Danger

H301 Toxic if swallowed100% of notifiers
H315 Causes skin irritation66.7% of notifiers
H319 Causes serious eye irritation100% of notifiers
H335 May cause respiratory irritation66.7% of notifiers

Aggregated from 3 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, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

728-40-5

SMILES

CC(C)(C)c1cc([N+](=O)[O-])cc(C(C)(C)C)c1O

InChIKey

FCGKUUOTWLWJHE-UHFFFAOYSA-N

InChI

InChI=1S/C14H21NO3/c1-13(2,3)10-7-9(15(17)18)8-11(12(10)16)14(4,5)6/h7-8,16H,1-6H3

Weigh it out

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

Names and synonyms

9 names

Phenol, 2,6-bis(1,1-dimethylethyl)-4-nitro-
Phenol, 2,6-di-tert-butyl-4-nitro-
2,6-Bis(1,1-dimethylethyl)-4-nitrophenol
BAY 28589
Bayer 28589
4-Nitro-2,6-di-tert-butylphenol
4-Nitro-2,6-bis-(1,1-dimethylethyl)phenol
NSC 81682
2,6-Ditert-butyl-4-nitrophenol

Work with 2,6-Di-tert-butyl-4-nitrophenol

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

Dinoterb1420-07-182 % similar 2,6-Dimethyl-4-nitrophenol2423-71-456 % similar 4-tert-Butyl-2,6-dinitrophenol4097-49-856 % similar Picric acid88-89-155 % similar 4-Bromo-2,6-di-tert-butylphenol1139-52-252 % similar 2,6-Diiodo-4-nitrophenol305-85-151 % similar 2,6-Dichloro-4-nitrophenol618-80-451 % similar 2,6-Dibromo-4-nitrophenol99-28-551 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

tert-Butyl N-((2R)-1-hydroxy-3-phenylpropan-2-yl)carbamate106454-69-7 N-Boc-DL-phenylalaninol145149-48-0 1-(2-Nitrophenoxy)octane37682-29-4 tert-Butyl N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]carbamate66605-57-0

Elsewhere

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