3,4-ジメチル-N-(ペンタン-3-イル)アニリン

N-(1-ethylpropyl)-3,4-dimethylaniline

HCID 91984

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 56038-89-2
標準SMILES: CCC(CC)Nc1ccc(C)c(C)c1
InChIKey: ZOTRFGNOTDLOAU-UHFFFAOYSA-N
分子式: C13H21N
平均分子量: 191.31 g/mol
単同位体質量: 191.16739967

名称と識別子

優先名称: N-(1-ethylpropyl)-3,4-dimethylaniline
IUPAC: 3,4-dimethyl-N-pentan-3-ylaniline
現地名: 3,4-ジメチル-N-(ペンタン-3-イル)アニリン
英語名: N-(1-Ethylpropyl)-3,4-dimethylaniline
分子式: C13H21N
分子量: 191.31

名称と別名

56038-89-2N-(1-ethylpropyl)-3,4-dimethylanilineN-(1-Ethylpropyl)-3,4-XylidineBenzenamine, N-(1-ethylpropyl)-3,4-dimethyl-DTXSID4028040L2PBQ2GDBJUNII-L2PBQ2GDBJBenzenamine, N-(1-ethylpropyl)-4,5-dimethyl-N-(1-ethylpropyl)-3,4-dimethylBenzenamineDTXCID008040J1.581.716JRefChem:201953

名称をさらに表示

N-(1-エチルプロピル)-3,4-ジメチルベンゼンアミンN-(1-エチルプロピル)-3,4-ジメチルアニリン3,4-ジメチル-N-(ペンタン-3-イル)アニリンN-3-pentyl-3,4-dimethylaniline3,4-dimethyl-N-pentan-3-yl-anilineN-(1-Ethylpropyl)-3,4-diMethylaniline, N-(1-Ethylpropyl)-3,4-xylidine

611-347-83,4-dimethyl-N-(pentan-3-yl)aniline3,4-dimethyl-N-pentan-3-ylanilineMFCD05662422N-(1-Ethylpropyl)-34-dimethylanilineN-(1-Ethylpropyl)-3,4-dimethylbenzenamine; N-(1-Ethylpropyl)-3,4-dimethylaniline;N-(1-ethylpropyl)-3,4-dimethyl-anilineN-3-pentyl-3,4-xylidine

データベース識別子

CAS: 56038-89-2
PubChem CID: 91984
DTXSID: DTXSID4028040
ChEMBL: CHEMBL3184416
UNII: L2PBQ2GDBJ
EC Number: 611-347-8
Nikkaji: J1.581.716J

物性

構造計算による物性

XLogP: 5
極性表面積: 12 Å²
水素結合供与体数: 1
水素結合受容体数: 1
回転可能結合数: 4
重原子数: 14
形式電荷: 0
複雑度: 151

実験および物理化学的性質

Physical DescriptionLiquid

Collision Cross Section151.1 Å² [M+Na]+ [CCS Type: DT; Buffer gas: N2; Ionization: ESI+; Dataset: TOXCAST; Source Identifier: DTXSID4028040]

物理化学的性質

沸点: 290.2 · 290.2±9.0 °C(Predicted)
比重(密度): 0.92 · 0.920±0.06 g/cm3(Predicted)
貯蔵温度: 2 · 2-8°C(protect from light)
溶解性: クロロホルム（少量）、メタノール（少量）
外見: 油
酸解離定数(Pka): 6.11 · 6.11±0.33(Predicted)
色: ペールブラウンからブラウン
EPAの化学物質情報: Benzenamine, N-(1-ethylpropyl)-3,4-dimethyl- (56038-89-2)

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

危険有害性情報

Regulatory Information · 1 件

Benzenamine, N-(1-ethylpropyl)-3,4-dimethyl- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Benzenamine, N-(1-ethylpropyl)-3,4-dimethyl- are required to report information about their production and use of this chemical to the EPA under the Toxic Substances Control Act (TSCA). (40 eCFR Part 711)

Hazard Classes and CategoriesAcute Tox. 4 (100%)

安全データ

tsca: TSCA listed

化学と産業

用途と製造

U.S. Production2023: 10,000,000 - <50,000,000 lb

Industry UsesIntermediate

General Manufacturing Information · 2 件

Pesticide, Fertilizer, and Other Agricultural Chemical Manufacturing

Benzenamine, N-(1-ethylpropyl)-3,4-dimethyl-: ACTIVE

応用分野

使用N-(1-Ethylpropyl)-3,4-xylidine is a useful compound in the synthesis of dinitro herbicides via one-step dinitration with nitric acid in continuous-flow microreactor.