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기본 정보
- CAS
2653-16-9- 표준 SMILES
CN(C(=O)CCl)c1ccc([N+](=O)[O-])cc1- InChIKey
JAWLWNKATJAODJ-UHFFFAOYSA-N- 분자식
- C9H9ClN2O3
- 평균 분자량
- 228.63 g/mol
- 단동위원소 질량
- 228.0301698
이름 및 식별자
- 우선 이름
- 2-Chloro-N-methyl-N-(4-nitro-phenyl)-acetamide
- IUPAC
- 2-chloro-N-methyl-N-(4-nitrophenyl)acetamide
- 현지명
- 2-클로로-N-메틸-N-(4-니트로페닐)아세트아미드
- 영어명
- 2-Chloro-N-methyl-N-(4-nitrophenyl)acetamide
- 분자식
- C9H9ClN2O3
- 분자량
- 228.63
이름 및 동의어
2-chloro-N-methyl-N-(4-nitrophenyl)acetamideDTXSID30465820EC 607-952-12-Chloro-N-methyl-N-(4-nitro-phenyl)-acetamideRefChem:470330DTXCID70416639607-952-12653-16-9Acetamide, 2-chloro-N-methyl-N-(4-nitrophenyl)-MFCD01026196Intedanib Impurity 11Nintedanib-004
이름 더 보기
2-클로로-N-메틸-N-(4-니트로페닐)아세트아미드Nintedanib Mesylate SM3-Z52-Chloro-N-methyl-4'-nitroacetanilideEthanesulfonic acid Nidanib impurity 27N-(4-nitrophenyl)-2-chloro-N-methylacetamideNintedanib impurity 3/2-Chloro-N-methyl-N-(4-nitrophenyl)acetamide
a-Chloro-N-methyl-p-nitroacetanilide; 2-Chloro-N-methyl-4'-nitro-acetanilide; 2-Chloro-N-methyl-N-(4-nitrophenyl)-acetamideNintedanib intermediateSCHEMBL1232308SCHEMBL13808955JAWLWNKATJAODJ-UHFFFAOYSA-N27C6NY666UCAA65316HY-Z0085
데이터베이스 식별자
- CAS
2653-16-9- PubChem CID
- 11436129
- DTXSID
DTXSID30465820- UNII
- 27C6NY666U
- EC Number
- 607-952-1
- Nikkaji
- J1.920.232A
물성
구조 계산 물성보충 중
- XLogP
- 1.5
- 극성 표면적
- 66.1 Ų
- 수소 결합 공여자 수
- 0
- 수소 결합 수용자 수
- 3
- 회전 가능 결합 수
- 2
- 무거운 원자 수
- 15
- 형식 전하
- 0
- 복잡도
- 246
물리화학적 성질
- 녹는점
- 109.5 · 109.5-110 °C
- 끓는 점
- 374.9 · 374.9±27.0 °C(Predicted)
- 밀도
- 1.391 · 1.391±0.06 g/cm3(Predicted)
- 저장 조건
- 2 · under inert gas (nitrogen or Argon) at 2-8°C
- 용해도
- 클로로포름(약간 용해됨), DMSO(약간 용해됨), 메탄올(약간 용해됨)
- 물리적 상태
- 고체
- 산도 계수 (pKa)
- -4.02 · -4.02±0.50(Predicted)
- 색상
- 연한 노란색에서 노란색까지
- InChI
- InChI=1S/C9H9ClN2O3/c1-11(9(13)6-10)7-2-4-8(5-3-7)12(14)15/h2-5H,6H2,1H3
- InChIKey
- JAWLWNKATJAODJ-UHFFFAOYSA-N
- SMILES
- C(N(C)C1=CC=C([N+]([O-])=O)C=C1)(=O)CCl
안전 및 규제
안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.
GHS 분류
GHS Classification
Danger
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]；H312 (12.5%): Harmful in contact with skin [Warning Acute toxicity, dermal]；H315 (12.5%): Causes skin irritation [Warning Skin corrosion/irritation]；H318 (12.5%): Causes serious eye damage [Danger Serious eye damage/eye irritation]；H332 (12.5%): Harmful if inhaled [Warning Acute toxicity, inhalation]；H335 (12.5%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
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 8 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.
유해성 정보
Regulatory InformationStatus: Active Update: 07-12-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/27267
Hazard Classes and CategoriesAcute Tox. 4 (100%)；Acute Tox. 4 (12.5%)；Skin Irrit. 2 (12.5%)；Eye Dam. 1 (12.5%)；Acute Tox. 4 (12.5%)；STOT SE 3 (12.5%)
규제 정보
Regulatory InformationStatus: Active Update: 07-12-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/27267
안전 데이터
화학 및 산업
응용 분야
용도2-Chloro-N-methyl-N-(4-nitrophenyl)acetamide can be used as reactant/reagent for synthetic preparation of oxindole derivatives as inhibitors of tyrosine kinase.
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