CAS 4755-81-1 Methyl 2-chloroacetoacetate (HCID 107332)

名称と識別子

優先名称: Methyl 2-chloroacetoacetate
IUPAC: methyl 2-chloro-3-oxobutanoate
現地名: 2-クロロアセト酢酸メチル
英語名: Methyl 2-chloroacetoacetate
分子式: C5H7ClO3
分子量: 150.56

名称と別名

Methyl 2-chloroacetoacetate4755-81-1Butanoic acid, 2-chloro-3-oxo-, methyl ester2-Chloroacetoacetic Acid Methyl EsterEINECS 225-286-609T3687932DTXSID10884111METHYL 2-CHLORO-3-OXOBUTYRATEMETHYL .ALPHA.-CHLOROACETOACETATERefChem:814320DTXCID901023581METHYL ALPHA-CHLOROACETOACETATE

名称をさらに表示

2-クロロアセト酢酸メチル2-アセチル-2-クロロ酢酸メチル2-クロロ-3-オキソ酪酸メチル2-クロロ-3-オキソブタン酸メチルメチル-2-クロロアセトアセテトApixaban Impurity 2102-chloro acetylacetateMethyle2-chloroacetoacetateMETHYL 2-CHLORO-3-OXOBUTANATEMethyl 2-chloroacetoacetate,95%Methyl 2-Chloroacetoacetate >methyl alpha-chloroacetoacetateChloroacetoaceticacidmethylester

225-286-6Methyl 2-chloro-3-oxobutanoatemethyl-2-chloroacetoacetateMFCD00008757UNII-09T36879322-chloro-3-oxo-butyric acid methyl ester2-Aminobenzoesaure2-chloro-3-oxobutyric acid methyl ester

データベース識別子

CAS: 4755-81-1
PubChem CID: 107332
DTXSID: DTXSID10884111
UNII: 09T3687932
EC Number: 225-286-6
Nikkaji: J24.755C

物性

構造計算による物性

XLogP: 0.7
極性表面積: 43.4 Å²
水素結合供与体数: 0
水素結合受容体数: 3
回転可能結合数: 3
重原子数: 9
形式電荷: 0
複雑度: 132

物理化学的性質

融点: -33 · -33--32.7 °C (lit.)
沸点: 137 °C · 137 °C (lit.)
比重(密度): 1.236 g/mL · 1.236 g/mL at 25 °C (lit.)
屈折率: 20 · n20/D 1.446(lit.)
闪点: 161 °F · 161 °F
貯蔵温度: 2 · under inert gas (nitrogen or Argon) at 2-8°C
外見: 液体
酸解離定数(Pka): 7.89 · 7.89±0.46(Predicted)
色: クリアイエロー
水溶解度: 50 g/L · 50g/L(20℃)
Henry's Law Constant: 2.3 · 2.3×100 mol/(m3Pa) at 25℃, Ebert et al. (2023)
InChI: 1S/C5H7ClO3/c1-3(7)4(6)5(8)9-2/h4H,1-2H3
InChIKey: GYQRIAVRKLRQKP-UHFFFAOYSA-N
SMILES: COC(=O)C(Cl)C(C)=O
CAS データベース: 4755 · 4755-81-1(CAS DataBase Reference)
NISTの化学物質情報: 2 · Butanoic acid, 2-chloro-3-oxo-, methyl ester(4755-81-1)
EPAの化学物質情報: 2 · Methyl 2-chloroacetoacetate (4755-81-1)

化学的性質

化学的特性CLEAR YELLOW LIQUID

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H302 (95.1%): 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)

Aggregated GHS information provided per 41 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

危険有害性情報

Regulatory Information · 2 件

Chemical: Butanoic acid, 2-chloro-3-oxo-, methyl ester

Methyl 2-chloroacetoacetate: Does not have an individual approval but may be used under an appropriate group standard

Hazard Classes and CategoriesAcute Tox. 4 (95.1%)

安全データ

wgk: 3
tsca: TSCA listed
ridadr: UN 2810 6.1/PG 3
hs_code: 29183000
risk_code: 20/21/22-36/37/38-22
消防法: 危-4-3-III
hazard_code: Xn
safety_code: 26-27-28-36/37/39-37/39
hazard_class: 8
packing_group: III
Hazard Classifications: Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3
ストレージクラス: 10 - Combustible liquids

化学と産業

用途と製造

General Manufacturing InformationButanoic acid, 2-chloro-3-oxo-, methyl ester: ACTIVE

応用分野

使用Methyl 2-chloroacetoacetate was used in one-pot synthesis of 2-arylimidazole-4-carboxylic acids. It was also used in synthesis of 3,5-disubstituted 1,2,4-triazoles.