4-(クロロメチル)-3,5-ジメチルイソオキサゾール

Isoxazole, 4-(chloromethyl)-3,5-dimethyl-

HCID 88246CAS 19788-37-5

部分構造検索類似構造を探す

基本情報

標準SMILES: Cc1noc(C)c1CCl
InChIKey: NIFAUKBQIAURIM-UHFFFAOYSA-N
分子式: C6H8ClNO
平均分子量: 145.59 g/mol
単同位体質量: 145.02944156

名称と識別子

優先名称: Isoxazole, 4-(chloromethyl)-3,5-dimethyl-
IUPAC: 4-(chloromethyl)-3,5-dimethyl-1,2-oxazole
現地名: 4-(クロロメチル)-3,5-ジメチルイソオキサゾール
英語名: 4-(Chloromethyl)-3,5-dimethylisoxazole
分子式: C6H8ClNO
分子量: 145.59

名称と別名

4-(Chloromethyl)-3,5-dimethylisoxazole19788-37-5Isoxazole, 4-(chloromethyl)-3,5-dimethyl-EINECS 243-312-4DTXSID0066531RefChem:792450DTXCID3036159243-312-44-Chloromethyl-3,5-dimethylisoxazole4-(chloromethyl)-3,5-dimethyl-1,2-oxazoleMFCD000031544-Chloromethyl-3,5-dimethyl-isoxazole

名称をさらに表示

4-(クロロメチル)-3,5-ジメチルイソオキサゾール4‐(クロロメチル)‐3,5‐ジメチルイソオキサゾールAKOS BC-3064BUTTPARK 99\08-44IFLAB-BB F1915-0021TIMTEC-BB SBB0041073,5-Dimethyl-4-chloromethyl isoxazole4-(chloromethyl)-3,5-dimethyl-isoxazol4-(Chloromethyl)-3,5-dimethylisoxazole >4-(Chloromethyl)-3,5-dimethylisoxazole,96%

F1915-00213,5-Dimethyl-4-chloromethylisoxazole3,5-DIMETHYLISOXAZOLE-4-CARBNYL CHLORIDESCHEMBL189530SMSSF-0044199ALBB-004459chloromethyl-3,5-dimethyl-isoxazole4-chloromethyl-3,5-dimethylisoxazol

データベース識別子

CAS: 19788-37-5
PubChem CID: 88246
DTXSID: DTXSID0066531
EC Number: 243-312-4
Nikkaji: J101.399H

物性

構造計算による物性

XLogP: 1.6
極性表面積: 26 Å²
水素結合供与体数: 0
水素結合受容体数: 2
回転可能結合数: 1
重原子数: 9
形式電荷: 0
複雑度: 99.1

物理化学的性質

融点: 88 · 88-90°C
沸点: 87 · 87-88 °C/8 mmHg (lit.)
比重(密度): 1.173 g/mL · 1.173 g/mL at 25 °C (lit.)
屈折率: 20 · n20/D 1.486(lit.)
闪点: 204 °F · 204 °F
貯蔵温度: 2 · 2-8°C
酸解離定数(Pka): -1.73 · -1.73±0.28(Predicted)
外見: clear liquid
色: Light yellow to Brown
BRN: 110780 · 110780
InChI: InChI=1S/C6H8ClNO/c1-4-6(3-7)5(2)9-8-4/h3H2,1-2H3
InChIKey: NIFAUKBQIAURIM-UHFFFAOYSA-N
SMILES: O1C(C)=C(CCl)C(C)=N1
CAS データベース: 19788 · 19788-37-5(CAS DataBase Reference)
EPAの化学物質情報: 4 · Isoxazole, 4-(chloromethyl)-3,5-dimethyl- (19788-37-5)

化学的性質

化学的特性Colorless to yellow liquid

安全と法規制

GHS分類

GHS Classification · 5 件

This chemical does not meet GHS hazard criteria for 2.2% (1 of 46) of reports.

Warning

H302 (87%): 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 46 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

危険有害性情報

Regulatory InformationIsoxazole, 4-(chloromethyl)-3,5-dimethyl-: Does not have an individual approval but may be used under an appropriate group standard

Hazard Classes and CategoriesAcute Tox. 4 (87%)

安全データ

wgk: 3
tsca: TSCA listed
ridadr: UN 3334
hs_code: 29349990
risk_code: 20/21/22-36/37/38-37/38-36
消防法: 危-4-3-III
hazard_code: Xn,Xi
safety_code: 26-36
hazard_class: IRRITANT
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 InformationIsoxazole, 4-(chloromethyl)-3,5-dimethyl-: INACTIVE

応用分野

使用4-Chloromethyl-3,5-dimethylisoxazole has been used in the preparation of:4(3-oxoalkyl)isoxazole(E)-3,5-dimethyl-4-(2-(thiophene-3-yl)vinyl)isoxazole

一般的な説明4-Chloromethyl-3,5-dimethylisoxazole participates in asymmetric isoxazole annulation reaction.