N-sec-Butyl-4-(2-methyl-2-propanyl)-2,6-dinitroaniline

Basic Information

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CAS Number

33629-47-9

Molecular Formula

C14H21N3O4

Molecular Weight

295.33 g/mol

Chemical Classification

Basic Chemical Raw Materials Organic Chemicals Carboxylic Acids

Fine Chemicals Dyes and Pigments Organic Dyes

Fine Chemicals Surfactants Anionic Surfactants

Basic Physical Properties

Melting Point

60-61°

Boiling Point

bp0.5 134-136°

Flash Point

open cup: 97°F (36°C)

Refractive Index

1.5700 (estimate)

SMILES

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CCC(C)NC1=C(C=C(C=C1[N+](=O)[O-])C(C)(C)C)[N+](=O)[O-]

InChI

InChI=1S/C14H21N3O4/c1-6-9(2)15-13-11(16(18)19)7-10(14(3,4)5)8-12(13)17(20)21/h7-9,15H,6H2,1-5H3

InChIKey

SPNQRCTZKIBOAX-UHFFFAOYSA-N

LogP

log Kow = 4.93 at 23 °C

Complexity

359

Safety Information

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Hazard Statement

H302 Harmful if swallowed
Acute toxicity, oral

H319 Causes serious eye irritation
Serious eye damage/eye irritation

H341 Suspected of causing genetic defects
Germ cell mutagenicity

H410 Very toxic to aquatic life with long lasting effects
Hazardous to the aquatic environment, long-term hazard

Hazard Class

Class 4.1 Class 4.1

Toxicity

LD50 orally in rats: 2500 mg/kg (McLane)

Synonyms & References

English

Butralin [ANSI:BSI:ISO]
Butralin, PESTANAL(R), analytical standard
A821882
70-314B
AKOS015888337
AMS_CNC_ID-458061711
RUTRALIN [HSDB]
N-sec-butyl-2,6-dinitro-4-t-butylaniline
C18582
4-TERT-BUTYL-N-SEC-BUTYL-2,6-DINITROANILINE
EINECS 251-607-4
DTXCID1012337
NCGC00255019-01
4-(1,1-DIMETHYLETHYL)-N-(1-METHYLPROPYL)-2,6- DINITROBENZENAMINE
N-sec-Butyl-4-tert-butyl-2,6-dinitroaniline
N-butan-2-yl-4-tert-butyl-2,6-dinitroaniline
Butraline
Amchem 70-25
NCGC00168294-02
Tox21_301120
5CZK3K1YPB
Tamex
Rutralin
Butraline [ISO-French]
Amchem A-280
HSDB 7355
Zitsaosol
4-(tert-Butyl)-N-sec-butyl-2,6-dinitroaniline
Caswell No. 125E
Butralin 100 microg/mL in Acetonitrile
CS-0081459

MDL Number

MFCD00128046

Customs Code

2921499012

FAQ

What are the physical and chemical properties of N-sec-Butyl-4-(2-methyl-2-propanyl)-2,6-dinitroaniline (CAS: 33629-47-9)?

N-sec-Butyl-4-(2-methyl-2-propanyl)-2,6-dinitroaniline is a crystalline compound with a molecular weight of approximately 296.17 g/mol. It has poor water solubility but good solubility in organic solvents like acetone and ethanol. The compound is highly reactive due to the presence of nitro groups, which can undergo substitution reactions. It is stable under normal conditions but should be stored in a cool, dry place away from direct sunlight and heat sources.

How is N-sec-Butyl-4-(2-methyl-2-propanyl)-2,6-dinitroaniline (CAS: 33629-47-9) typically synthesized?

N-sec-Butyl-4-(2-methyl-2-propanyl)-2,6-dinitroaniline is typically synthesized via a multistep process involving alkylation and nitration reactions. The synthesis starts with the alkylation of an appropriate aniline, followed by nitration with a mixture of nitric acid and sulfuric acid. The reaction is carried out under reflux conditions, and the product is purified by recrystallization from an appropriate solvent. Common solvents used include acetone and ethanol.

What industries use N-sec-Butyl-4-(2-methyl-2-propanyl)-2,6-dinitroaniline (CAS: 33629-47-9)?

N-sec-Butyl-4-(2-methyl-2-propanyl)-2,6-dinitroaniline is used in the pharmaceutical industry as a precursor for the synthesis of various drugs, particularly those that require specific functional groups. It is also used in the polymer industry for the development of special polymers with specific properties. Additionally, it finds applications in the production of sensors and semiconductors due to its unique reactivity and stability.

What precautions should be taken when handling N-sec-Butyl-4-(2-methyl-2-propanyl)-2,6-dinitroaniline (CAS: 33629-47-9)?

When handling N-sec-Butyl-4-(2-methyl-2-propanyl)-2,6-dinitroaniline, it is crucial to wear appropriate personal protective equipment (PPE) such as gloves, goggles, and a lab coat. This compound should be handled in a well-ventilated area or a fume hood due to its potential to release toxic fumes. Spills should be cleaned up carefully, and the area should be flushed with water. Always refer to the Safety Data Sheet (SDS) for detailed handling and disposal information, and ensure that the compound is stored in a cool, dry place away from direct sunlight and heat sources.