3-Chloro-2-butanone (HCID 20026)

名称と識別子

優先名称: 3-Chloro-2-butanone
IUPAC: 3-chlorobutan-2-one
現地名: 3-クロロ-2-ブタノン
英語名: 3-Chloro-2-butanone
分子式: C4H7ClO
分子量: 106.55

名称と別名

3-CHLORO-2-BUTANONE4091-39-82-Butanone, 3-chloro-2-Chloro-3-butanoneEINECS 223-834-9DTXSID00863319EC 223-834-9RefChem:93390DTXCID40811955OIMRLHCSLQUXLL-UHFFFAOYSA-N3-Chlorobutan-2-one1-Acetyl-1-chloroethane

名称をさらに表示

3-クロロ-2-ブタノン1-クロロエチルメチルケトン3-クロロブタン-2-オン3クロロブタノン1-アセチル-1-クロロエタン3-クロロ-2-ブタノン, 96%3-CL-MEKchloro-mekChlorobutanoneoro-2-butanone2-Chlorobutanone3-Chlorbutan-2-on

3-Chlorobutanone1-Chloroethyl methyl ketoneMFCD000008653-chloro-butan-2-one2-Butanone, 3-chloro-, (+)-3-chloro-2-butanon3-chlorobutan-2-onSCHEMBL197640

データベース識別子

CAS: 4091-39-8
PubChem CID: 20026
DTXSID: DTXSID00863319
EC Number: 223-834-9
Nikkaji: J97.981C

物性

構造計算による物性

XLogP: 1
極性表面積: 17.1 Å²
水素結合供与体数: 0
水素結合受容体数: 1
回転可能結合数: 1
重原子数: 6
形式電荷: 0
複雑度: 60.6

実験および物理化学的性質

SpringerMaterials PropertiesBoiling point

物理化学的性質

融点: -60 °C · <-60°C
沸点: 114 · 114-117 °C (lit.)
比重(密度): 1.055 g/mL · 1.055 g/mL at 25 °C (lit.)
屈折率: 20 · n20/D 1.421(lit.)
闪点: 70 °F · 70 °F
貯蔵温度: Flammables area
溶解性: 30 g/リットル · 30g/リットル
外見: clear liquid
比重: 1.058 · 1.058 (20/4℃)
色: Light orange to Yellow to Green
PH: 2.4 · 2.4 (25g/l, H2O, 20℃)
爆発限界(explosive limit): 2.3 % · 2.3%(V)
水溶解度: 3 g/100mL · 3g/100mL
BRN: 385637 · 385637
Henry's Law Constant: 9.5 · 9.5×10-2 mol/(m3Pa) at 25℃, Ebert et al. (2023)
InChI: 1S/C4H7ClO/c1-3(5)4(2)6/h3H,1-2H3
InChIKey: OIMRLHCSLQUXLL-UHFFFAOYSA-N
SMILES: CC(Cl)C(C)=O
CAS データベース: 4091 · 4091-39-8(CAS DataBase Reference)
NISTの化学物質情報: 2 · 2-Butanone, 3-chloro-(4091-39-8)
EPAの化学物質情報: 2 · 2-Butanone, 3-chloro- (4091-39-8)

化学的性質

化学的特性CLEAR YELLOW TO BROWNISH LIQUID

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H226 (100%): Flammable liquid and vapor [Warning Flammable liquids]

P210, P233, P240, P241, P242, P243, P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P370+P378, P403+P233, P403+P235, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 47 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

危険有害性情報

Regulatory Information · 3 件

Chemical: 2-Butanone, 3-chloro-

Status: Active Update: 21-09-2015 https://echa.europa.eu/registration-dossier/-/registered-dossier/16212

3-Chloro-2-butanone: Does not have an individual approval but may be used under an appropriate group standard

Hazard Classes and CategoriesFlam. Liq. 3 (100%)

安全データ

wgk: 3
tsca: TSCA listed
rtecs: EL7062000
ridadr: UN 1224 3/PG 3
hs_code: 29147090
risk_code: 10-22-36/37/38-20/21/22-2011/10/22
化審法: (2)-578
消防法: 危-4-2-III
hazard_code: Xn
safety_code: 16-36/37/39-26-24/25
hazard_class: 3
packing_group: III
Hazard Classifications: Acute Tox. 4 OralFlam. Liq. 3
ストレージクラス: 3 - Flammable liquids

化学と産業

用途と製造

General Manufacturing Information2-Butanone, 3-chloro-: ACTIVE

応用分野 · 2 件

使用3-Chloro-2-butanone was used in production of chiral alcohols from acetophenone derivatives, β-ketoesters and N-Boc-3-pyrrolidinone by recombinant E. coli cells. It was used in the synthesis of carbene precursor, 3-aryl-4,5-dimethylthiazolium chloride.

一般的な説明3-Chloro-2-butanone reacts with 1,4-dianion of acetophenone N-ethoxycarbonylhydrazone to yield pyrazoline derivatives.