기본 정보
- CAS
101-92-8- 표준 SMILES
CC(=O)CC(=O)Nc1ccc(Cl)cc1- InChIKey
JMRJWEJJUKUBEA-UHFFFAOYSA-N- 분자식
- C10H10ClNO2
- 평균 분자량
- 211.64 g/mol
- 단동위원소 질량
- 211.04000624
개요
P-Chloroacetoacetanilide is an anilide.
이름 및 식별자
- 우선 이름
- p-Chloroacetoacetanilide
- IUPAC
- N-(4-chlorophenyl)-3-oxobutanamide
- 현지명
- 4'-클로로아세토아세타닐리드
- 영어명
- 4'-Chloroacetoacetanilide
- 분자식
- C10H10ClNO2
- 분자량
- 211.64
이름 및 동의어
4'-Chloroacetoacetanilide101-92-8N-(4-Chlorophenyl)-3-oxobutanamideP-CHLOROACETOACETANILIDEButanamide, N-(4-chlorophenyl)-3-oxo-Acetoacet-p-chloroanilideAcetoacetyl-4-chloroanilideAcetoacetanilide, 4'-chloro-Acetoacetanilide, p-chloro-N-(4-Chlorophenyl)acetoacetamidep-ChlorodiacetanilideAI3-17671
이름 더 보기
4'-클로로아세토아세타닐리드AAPCAoroacetoacetaniLTIMTEC-BB SBB0034314'-ChloroacetoacetanLABOTEST-BB LT01274571p-Chloro-N-acetanilidePARA-CHLOROACETOANILIDE4′-Chloracetoacetanilid
NSC 3544HSDB 2709EINECS 202-989-6BRN 1819161421YJ21R1JNSC-3544DTXSID30366544-12-00-01225 (Beilstein Handbook Reference)
데이터베이스 식별자
- CAS
101-92-8- PubChem CID
- 7587
- DTXSID
DTXSID3036654
물성
구조 계산 물성
- XLogP
- 2.1
- 극성 표면적
- 46.2 Ų
- 수소 결합 공여자 수
- 1
- 수소 결합 수용자 수
- 2
- 회전 가능 결합 수
- 3
- 무거운 원자 수
- 14
- 형식 전하
- 0
- 복잡도
- 222
실험 및 물리화학적 성질
Chemical ClassesNitrogen Compounds -> Other Aromatics (Nitrogen)
SpringerMaterials PropertiesNuclear quadrupole resonance spectroscopy
Color/FormCRYSTALS FROM ETHER, ALCOHOL
SolubilityVERY SOL IN ALCOHOL, ETHER, BENZENE
Melting Point66-67 °C
Physical DescriptionSolid; [HSDB]
Collision Cross Section143.8 Ų [M-H]- [CCS Type: DT; Buffer gas: N2; Ionization: ESI-; Dataset: TOXCAST; Source Identifier: DTXSID3036654]
물리화학적 성질
- 녹는점
- 131 · 131-134 °C (lit.)
- 끓는 점
- 303 °C · 303°C (rough estimate)
- 밀도
- 1.44 g/cm3 · 1.44 g/cm3 (20℃)
- 증기 밀도
- 7.31 · 7.31
- 굴절률
- 1.5388 · 1.5388 (estimate)
- 인화점
안전 및 규제
안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.
GHS 분류
GHS Classification
Warning
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
P264, P264+P265, P280, P302+P352, P305+P351+P338, P321, P332+P317, P337+P317, and P362+P364 (click each P-code to see the statement)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
유해성 정보
Regulatory InformationChemical: Butanamide, N-(4-chlorophenyl)-3-oxo-
Other Safety InformationEvaluation - Chemicals not considered for in depth evaluation - Not commercially active in Australia
Hazards SummaryMay cause irritation; [Aldrich MSDS]
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
안전 데이터
- wgk
- 1
- tsca
- TSCA listed
- rtecs
- AK4375000
- 독성
- ipr-mus LDLo 500 mg/kg CBCCT* 4,225,52
- HS 번호
- 29242990
- safety_code
- 24/25
- 스토리지 클래스
- 13 - Non Combustible Solids
- 유해 물질 데이터
- 101-92-8(Hazardous Substances Data)
화학 및 산업
용도 및 제조
Uses
Used as an intermediate for CI solubilized vat yellow 8; [HSDB]
CHEMICAL INTERMEDIATE FOR CI SOLUBILIZED VAT YELLOW 8
U.S. Exports
(1977) No Data
(1979) No Data
U.S. Imports
(1976) 5.81X10+6 GRAMS (PRINCPL CUSTMS DISTS)
(1979) No Data
U.S. Production
(1977) No Data
(1979) No Data
Methods of ManufacturingPROBABLY BY REACTION OF ANILINE AND ACETOACETIC ESTERS, FOLLOWED BY CHLORINATION IN THE PRESENCE OF ACETIC ACID
General Manufacturing Information
Butanamide, N-(4-chlorophenyl)-3-oxo-: INACTIVE
4 P-SUBSTITUTED ACETOACETANILIDES COMPARED WITH ACETOACETANILIDE AS BACTERICIDES AGAINST MICROCOCCUS, STAPHYLOCOCCUS & SARCINA. P-CHLOROACETOACETANILIDE MORE ACTIVE THAN ACETOACETANILIDE.
응용 분야
용도4′-Chloroacetoacetanilide was used in recombinant androgen receptor competitive binding assay for analysis of natural, synthetic and environmental chemicals.
일반 설명4′-Chloroacetoacetanilide was trilithiated with lithium diisopropylamide and condensed with several aromatic esters, followed by neutralization, separate acid cyclization and rearrangements to yield 4-anilino-6-aryl-2H-pyran-2-ones. It undergoes three-component reaction with a mixture of aromatic aldehyde and 5-aminotetrazole to form N,7-diaryl-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide.
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