4-tert-Butyl-2,6-dinitrophenol

C₁₀H₁₂N₂O₅CAS 4097-49-8240.21 g/mol

Open in Covalent MOL file

Nitro Phenol

Properties

Molecular formula: C₁₀H₁₂N₂O₅
Molar mass: 240.21 g/mol
Exact mass: 240.0746 Da
Melting point: 94–96 °C
logP: 2.51Crippen estimate
Polar surface area: 106.5 Å²
H-bond donors / acceptors: 1 / 5
Rotatable bonds: 2

Hazards

Danger

H301 Toxic if swallowed33.3% of notifiers
H302 Harmful if swallowed66.7% of notifiers
H311 Toxic in contact with skin16.7% of notifiers
H312 Harmful in contact with skin66.7% of notifiers
H315 Causes skin irritation83.3% of notifiers
H319 Causes serious eye irritation83.3% of notifiers
H331 Toxic if inhaled16.7% of notifiers
H332 Harmful if inhaled66.7% of notifiers

Aggregated from 6 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P262, P264, P264+P265, P270, P271, P280, P301+P316, P301+P317, P302+P352, P304+P340, P305+P351+P338, P316, P317, P321, P330, P332+P317, P337+P317, P361+P364, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

4097-49-8

SMILES

CC(C)(C)c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1

InChIKey

NJBDTWSOYUZQPM-UHFFFAOYSA-N

InChI

InChI=1S/C10H12N2O5/c1-10(2,3)6-4-7(11(14)15)9(13)8(5-6)12(16)17/h4-5,13H,1-3H3

Weigh it out

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

Names and synonyms

6 names

Phenol, 4-(1,1-dimethylethyl)-2,6-dinitro-
Phenol, 4-tert-butyl-2,6-dinitro-
4-(1,1-Dimethylethyl)-2,6-dinitrophenol
2,6-Dinitro-p-(tert-butyl)phenol
2,6-Dinitro-4-tert-butylphenol
NSC 21491

Work with 4-tert-Butyl-2,6-dinitrophenol

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

2,6-Dinitro-4-(trifluoromethyl)phenol393-77-165 % similar 4-tert-Butyl-2-nitrophenol3279-07-064 % similar 4-tert-Butyl-2,6-dinitroanisole77055-30-261 % similar 2,6-Dinitro-p-cresol609-93-861 % similar Picric acid88-89-159 % similar 2,6-Dinitro-4-fluorophenol364-32-958 % similar 2,6-Di-tert-butyl-4-nitrophenol728-40-556 % similar 4-tert-Butyl-1-chloro-2-nitrobenzene58574-05-355 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

Dinoterb1420-07-1 2,2'-Anhydro-1-beta-arabinofuranosylthymine22423-26-3 Dinoseb88-85-7

Elsewhere

PubChem CAS Common Chemistry NIST WebBook