N-アセチル-2,4-キシリジン

N-(2,4-Dimethylphenyl)acetamide

HCID 16303

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 2050-43-3
標準SMILES: CC(=O)Nc1ccc(C)cc1C
InChIKey: PJEIIBXJUDOMAN-UHFFFAOYSA-N
分子式: C10H13NO
平均分子量: 163.22 g/mol
単同位体質量: 163.09971404

名称と識別子

優先名称: N-(2,4-Dimethylphenyl)acetamide
IUPAC: N-(2,4-dimethylphenyl)acetamide
現地名: N-アセチル-2,4-キシリジン
英語名: 2',4'-Dimethylacetanilide
分子式: C10H13NO
分子量: 163.22

名称と別名

N-(2,4-Dimethylphenyl)acetamide2',4'-Dimethylacetanilide2,4-DimethylacetanilideAcetamide, N-(2,4-dimethylphenyl)-2',4'-Acetoxylidine2',4'-ACETOXYLIDIDEN-Acetyl-2,4-xylidineAcetanilide, 2',4'-dimethyl-NSC 37567N-Acetoxy-2,4-dimethylanilineDTXSID0044868EINECS 218-088-6

名称をさらに表示

2',4'-ジメチルアセトアニリドN-(2,4-ジメチルフェニル)アセトアミドN-アセチル-2,4-キシリジンN-(2,4-ジメチルフェニル)アセタミド標準品2,4-DMA2’,4’-acetoxylidine4-Acetamido-m-xylene-Dimethylacetanilide2,4-ACETOXYLIDIDE 99%Lidocaine Impurity 42

UNII-3U0W52HZ1HBRN 26904293U0W52HZ1HAI3-21210NSC-37567DTXCID80248684-12-00-02548 (Beilstein Handbook Reference)MBR-22441

データベース識別子

CAS: 2050-43-3
PubChem CID: 16303
DTXSID: DTXSID0044868
ChEMBL: CHEMBL3188564
UNII: 3U0W52HZ1H
EC Number: 218-088-6
Nikkaji: J55.068J

物性

構造計算による物性

XLogP: 1.5
極性表面積: 29.1 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: 1
重原子数: 12
形式電荷: 0
複雑度: 167

実験および物理化学的性質

Collision Cross Section136.2 Å² [M+H]+ [CCS Type: DT; Buffer gas: N2; Ionization: ESI+; Dataset: TOXCAST; Source Identifier: DTXSID0044868]

物理化学的性質

融点: 129 · 129-132 °C(lit.)
沸点: 290.31 °C · 290.31°C (rough estimate)
比重(密度): 1.0508 · 1.0508 (rough estimate)
屈折率: 1.5718 · 1.5718 (estimate)
貯蔵温度: Sealed in dry,Room Temperature
溶解性: DMSO（微量）、メタノール（微量）
酸解離定数(Pka): 15.14 · 15.14±0.70(Predicted)
外見: 粉
色: 白い
InChI: 1S/C10H13NO/c1-7-4-5-10(8(2)6-7)11-9(3)12/h4-6H,1-3H3,(H,11,12)
InChIKey: PJEIIBXJUDOMAN-UHFFFAOYSA-N
SMILES: CC(=O)Nc1ccc(C)cc1C
EPAの化学物質情報: 2 · 2',4'-Dimethylacetanilide (2050-43-3)

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, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 40 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

危険有害性情報

Hazard Classes and CategoriesAcute Tox. 4 (100%)

安全データ

wgk: 3
tsca: TSCA listed
rtecs: AN7420000
毒性: LD50 orl-mus: 1300 mg/kg TXAPA9 19,20,71
hs_code: 2924297099
risk_code: 22-36/37/38
hazard_code: Xn
safety_code: 26-36/37
Hazard Classifications: Acute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3
ストレージクラス: 11 - Combustible Solids

化学と産業

薬理情報

Metabolism/MetabolitesN-(2,4-Dimethylphenyl)acetamide is a known human metabolite of 2,4-dimethylaniline.

用途と製造

General Manufacturing InformationAcetamide, N-(2,4-dimethylphenyl)-: INACTIVE

応用分野 · 3 件

用途有機合成原料。

使用2′,4′-Dimethylacetanilide (N-acetyl-2,4-xylidine) may be used as a starting material in the synthesis of 5-acetamido-2,4-dimethylaniline.

一般的な説明2′,4′-Dimethylacetanilide (N-(2,4-dimethylphenyl)acetamide) is an acetanilide derivative. Its carcinogenic effect has been studied on the liver in suckling mice. Its boiling point and melting point have been determined.

上流・下流製品情報

下流製品

2-Chloro-6,8-dimethylquinoline-3-carboxaldehyde

サプライヤー62 社

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