4-(클로로메틸)-3,5-디메틸리속사졸
Isoxazole, 4-(chloromethyl)-3,5-dimethyl-
기본 정보
- CAS
19788-37-5- 표준 SMILES
Cc1noc(C)c1CCl- InChIKey
NIFAUKBQIAURIM-UHFFFAOYSA-N- 분자식
- C6H8ClNO
- 평균 분자량
- 145.59 g/mol
- 단동위원소 질량
- 145.0294416
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%
ZINC160293F1915-00213,5-Dimethyl-4-chloromethylisoxazoleZINC001602933,5-DIMETHYLISOXAZOLE-4-CARBNYL CHLORIDESCHEMBL189530CC1=C(C(=NO1)C)CClSMSSF-0044199
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 Ų
- 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
안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.
GHS 분류
GHS Classification
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.
상·하류 제품 정보
상류 원료
하류 제품
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