기본 정보
- 표준 SMILES
Cc1c(Cl)cc[n+]([O-])c1C- InChIKey
MCUYHRNUDDANSO-UHFFFAOYSA-N- 분자식
- C7H8ClNO
- 평균 분자량
- 157.6 g/mol
- 단동위원소 질량
- 157.02944156
이름 및 식별자
- 우선 이름
- 4-Chloro-2,3-dimethyl-1-oxidopyridin-1-ium
- IUPAC
- 4-chloro-2,3-dimethyl-1-oxidopyridin-1-ium
- 영어명
- 4-Chloro-2,3-dimethylpyridine 1-oxide
- 분자식
- C7H8ClNO
- 분자량
- 157.6
이름 및 동의어
4-Chloro-2,3-dimethyl-1-oxidopyridin-1-iumRefChem:520849611-910-859886-90-74-CHLORO-2,3-DIMETHYLPYRIDINE 1-OXIDE4-chloro-2,3-dimethylpyridine n-oxide4-Chloro-2,3-dimethylpyridine-N-oxidePyridine, 4-chloro-2,3-dimethyl-, 1-oxide2,3-Dimethyl-4-chloropyridine N-oxide4-Chloro-2,3-dimethyl-pyridine 1-oxide4-chloro-2,3-dimethylpyridin-1-ium-1-olateLansoprazole Impurity 30
이름 더 보기
NSC 27526nsc 275262Lansoprazole-154-Chloro-2,3-dimethyRabeprazole Impurity 40Lansoprazole Impurity 57Lansoprazole Impurity B-9Lansoprazole EP Impurity 163-DiMethyl-4-chloropyridine N-oxide2,3-DiMethyl-4-chloropyridne-n-oxide
MFCD064111252,3-DIMETHYL 4-CHLORO PYRIDINE N-OXIDE4-Chloro-2,3-dimethylpyridine1-oxideSCHEMBL7124322,3-DIMETHYL-4-CHLOROPYRIDINEN-OXIDENSC2752624-chlor-2,3-dimethylpyridine-N-oxideNSC-275262
데이터베이스 식별자
- CAS
59886-90-7- PubChem CID
- 9877446
- DTXSID
DTXSID50975294- EC Number
- 611-910-8
- Nikkaji
- J1.632.223G
물성
구조 계산 물성
- XLogP
- 1.3
- 극성 표면적
- 25.5 Ų
- 수소 결합 공여자 수
- 0
- 수소 결합 수용자 수
- 1
- 회전 가능 결합 수
- 0
- 무거운 원자 수
- 10
- 형식 전하
- 0
- 복잡도
- 120
물리화학적 성질
- 녹는점
- 103 · 103-105°C
- 끓는 점
- 338.5 °C · 338.5°C
- 밀도
- 1.19 · 1.19
- 증기압
- 0.346 Pa · 0.346Pa at 25℃
- 인화점
- 158.5 °C · 158.5°C
- 저장 조건
- Room temperature.
- 용해도
- 클로로포름(약간 용해됨), 메탄올(약간 용해됨)
- 물리적 상태
- 고체
- 산도 계수 (pKa)
- 1.28 · 1.28±0.10(Predicted)
- 색상
- 옅은 노란색에서 밝은 베이지색까지
- InChI
- InChI=1S/C7H8ClNO/c1-5-6(2)9(10)4-3-7(5)8/h3-4H,1-2H3
- InChIKey
- MCUYHRNUDDANSO-UHFFFAOYSA-N
- SMILES
- C1(C)[N+]([O-])=CC=C(Cl)C=1C
- LogP
- 0.4 at · 0.4 at 25℃
화학적 성질
Pale Yellow Solid
안전 및 규제
GHS 분류
GHS Classification
This chemical does not meet GHS hazard criteria for 2.3% (1 of 43) of reports.
Danger
H302 (93%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P354+P338, P317, P319, P321, P330, P332+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 43 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
유해성 정보
Regulatory InformationStatus: Active Update: 19-12-2012 https://echa.europa.eu/registration-dossier/-/registered-dossier/7934
Hazard Classes and CategoriesAcute Tox. 4 (93%)
안전 데이터
- HS 번호
- 29333990
- safety_code
- 24/25
화학 및 산업
응용 분야
용도An intermediate in the synthesis of rabeprazole (R070500).
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