4-(클로로메틸)-3,5-디메틸리속사졸

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

HCID 88246CAS 19788-37-5

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: Cc1noc(C)c1CCl
InChIKey: NIFAUKBQIAURIM-UHFFFAOYSA-N
분자식: C6H8ClNO
평균 분자량: 145.59 g/mol
단동위원소 질량: 145.02944156

이름 및 식별자

우선 이름: Isoxazole, 4-(chloromethyl)-3,5-dimethyl-
IUPAC: 4-(chloromethyl)-3,5-dimethyl-1,2-oxazole
현지명: 4-(클로로메틸)-3,5-디메틸리속사졸
영어명: 4-(Chloromethyl)-3,5-dimethylisoxazole
분자식: C6H8ClNO
분자량: 145.59

이름 및 동의어

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

이름 더 보기

4-(클로로메틸)-3,5-디메틸리속사졸AKOS 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

데이터베이스 식별자

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

물성

구조 계산 물성

XLogP: 1.6
극성 표면적: 26 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 2
회전 가능 결합 수: 1
무거운 원자 수: 9
형식 전하: 0
복잡도: 99.1

물리화학적 성질

녹는점: 88 · 88-90°C
끓는 점: 87 · 87-88 °C/8 mmHg (lit.)
밀도: 1.173 g/mL · 1.173 g/mL at 25 °C (lit.)
굴절률: 20 · n20/D 1.486(lit.)
인화점: 204 °F · 204 °F
저장 조건: 2 · 2-8°C
산도 계수 (pKa): -1.73 · -1.73±0.28(Predicted)
물리적 상태: 투명한 액체
색상: 밝은 노란색에서 갈색까지
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
EPA: 4 · Isoxazole, 4-(chloromethyl)-3,5-dimethyl- (19788-37-5)

화학적 성질

Colorless to yellow liquid

안전 및 규제

GHS 분류

GHS Classification · 5건

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.

유해성 정보

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%)

안전 데이터

wgk: 3
tsca: TSCA listed
ridadr: UN 3334
HS 번호: 29349990
risk_code: 20/21/22-36/37/38-37/38-36
hazard_code: Xn,Xi
safety_code: 26-36
위험 등급: IRRITANT
Hazard Classifications: Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3
스토리지 클래스: 10 - Combustible liquids

화학 및 산업

용도 및 제조

General Manufacturing InformationIsoxazole, 4-(chloromethyl)-3,5-dimethyl-: INACTIVE

응용 분야

용도4-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

일반 설명4-Chloromethyl-3,5-dimethylisoxazole participates in asymmetric isoxazole annulation reaction.