1,3,5-Tris(1,1-dimethylethyl)-2-nitrobenzene

C18H29NO2CAS 4074-25-3291.44 g/mol

Open in Covalent MOL file
N+OO−
Nitro

Properties

Molecular formula
C18H29NO2
Molar mass
291.44 g/mol
Exact mass
291.2198 Da
Melting point
204–205 °C
logP
5.49Crippen estimate
Polar surface area
43.1 Ų
H-bond donors / acceptors
0 / 2
Rotatable bonds
1

Hazards

Warning
Irritant (GHS07)

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

Precautionary statements

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number
4074-25-3
SMILES
CC(C)(C)c1cc(C(C)(C)C)c([N+](=O)[O-])c(C(C)(C)C)c1
InChIKey
IMDZOFHRUMJNQR-UHFFFAOYSA-N
InChI
InChI=1S/C18H29NO2/c1-16(2,3)12-10-13(17(4,5)6)15(19(20)21)14(11-12)18(7,8)9/h10-11H,1-9H3

Weigh it out

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Names and synonyms

6 names
  • Benzene, 1,3,5-tris(1,1-dimethylethyl)-2-nitro-
  • Benzene, 1,3,5-tri-tert-butyl-2-nitro-
  • 1,3,5-Tri-tert-butyl-2-nitrobenzene
  • 2,4,6-Tri-tert-butyl-1-nitrobenzene
  • 2,4,6-Tri-tert-butylnitrobenzene
  • 1,3,5-Tritert-butyl-2-nitrobenzene

Work with 1,3,5-Tris(1,1-dimethylethyl)-2-nitrobenzene

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

4-tert-Butyl-2,6-dinitrophenol4097-49-854 % similar 4-tert-Butyl-2,6-dinitroanisole77055-30-251 % similar 2,6-Di-tert-butyl-4-nitrophenol728-40-550 % similar Musk ambrette83-66-947 % similar 4-tert-Butyl-2-nitrophenol3279-07-046 % similar 4-tert-Butyl-1-chloro-2-nitrobenzene58574-05-346 % similar 4-(1,1-Dimethylethyl)-2-nitrobenzenamine6310-19-646 % similar Musk tibetene145-39-146 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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