2-Phenylbutyryl chloride
기본 정보
- CAS
36854-57-6- 표준 SMILES
CCC(C(=O)Cl)c1ccccc1- InChIKey
QGXMHCMPIAYMGT-UHFFFAOYSA-N- 분자식
- C10H11ClO
- 평균 분자량
- 182.64 g/mol
- 단동위원소 질량
- 182.04984265
이름 및 식별자
- 우선 이름
- 2-Phenylbutyryl chloride
- IUPAC
- 2-phenylbutanoyl chloride
- 영어명
- 2-Phenylbutyryl chloride
- 분자식
- C10H11ClO
- 분자량
- 182.65
이름 및 동의어
2-Phenylbutyryl chloride36854-57-6EINECS 253-241-0EC 253-241-0alpha-Ethylbenzeneacetyl chlorideDTXSID201308142NSC 86133RefChem:478148DTXCID901738059253-241-02-phenylbutanoyl chlorideMFCD00018811
이름 더 보기
SKL13202PhenylButylrylChloride2-Phenylbutyryl hloride2-PHENYLBUTYRIC CHLORIDE2-phenylbutyril chloridea-Phenylbutyryl chloride2-PhenylbutyrylChloride>2-Phenylbutyrylchloride,98%
Butyryl chloride, 2-phenyl-alpha-Ethyl-benzeneacetyl ChlorideNSC-861332-Phenylbutyrylchloridea-Ethyl-benzeneacetyl Chloride2-Ethyl-2-phenylacetyl Chloride2-phenyl butyryl chloride2-Phenyl-butyryl chloride
데이터베이스 식별자
- CAS
36854-57-6- PubChem CID
- 98173
- DTXSID
DTXSID201308142- UNII
- SHE5PY434Q
- EC Number
- 253-241-0
- Nikkaji
- J136.566E
물성
구조 계산 물성
- XLogP
- 3.3
- 극성 표면적
- 17.1 Ų
- 수소 결합 공여자 수
- 0
- 수소 결합 수용자 수
- 1
- 회전 가능 결합 수
- 3
- 무거운 원자 수
- 12
- 형식 전하
- 0
- 복잡도
- 150
물리화학적 성질
- 녹는점
- 178 · 178-180 °C
- 끓는 점
- 122 · 122-125 °C/20 mmHg (lit.)
- 밀도
- 1.093 g/mL · 1.093 g/mL at 25 °C (lit.)
- 굴절률
- 20 · n20/D 1.516(lit.)
- 인화점
- 209 °F · 209 °F
- 저장 조건
- Inert atmosphere,Room Temperature
- 용해도
- 클로로포름, 헥산에 용해됨
- 물리적 상태
- 기름
- 색상
- 무색~연황색
- Specific Gravity
- 1.09 · 1.090
- BRN
- 2045209 · 2045209
- InChI
- 1S/C10H11ClO/c1-2-9(10(11)12)8-6-4-3-5-7-8/h3-7,9H,2H2,1H3
- InChIKey
- QGXMHCMPIAYMGT-UHFFFAOYSA-N
- SMILES
- CCC(C(Cl)=O)c1ccccc1
- NIST
- 2 · 2-Phenylbutyryl chloride(36854-57-6)
화학적 성질
Clear pale yellow to yellow liquid
안전 및 규제
안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.
GHS 분류
GHS Classification
Danger
H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]
P260, P264, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P321, P363, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 48 reports by companies from 3 notifications to the ECHA C&L Inventory.
유해성 정보
Regulatory InformationStatus: Active Update: 26-05-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/16575
Hazard Classes and CategoriesSkin Corr. 1B (100%)
안전 데이터
- wgk
- 3
- rtecs
- ET5957500
- ridadr
- UN 3265 8/PG 2
- HS 번호
- 29130000
- risk_code
- 34
- hazard_code
- C
- safety_code
- 22-26-27-36/37/39-45
- 포장분류
- II
- 위험 등급
- 8
- Hazard Classifications
- Skin Corr. 1B
- 스토리지 클래스
- 8A - Combustible corrosive hazardous materials
화학 및 산업
응용 분야
용도(R)-(-)-2-phenylbutyryl chloride may be employed as chiral reagent for the determination of dopamine and dopamine-derived salsolinol and norsalsolinol in human brain by GC-MS method. Chiral (S)-(+)-2-phenylbutyryl chloride may be used as derivatization reagent for the hydroxyl groups during the GC-MS assay for the enantiomers of 1,2-propanediol, 1,3-butanediol, 1,3-pentanediol and their corresponding hydroxyacids in biological fluids.
일반 설명The kinetic resolution of racemic 2-phenylbutyryl chloride by sterically hindered chiral secondary alcohols has been evaluated. 2-Phenylbutyryl chloride reacts with 4-methoxybenzoyl chloride catalyzed by PdBr(Ph)(PPh3)2 to yield 1-(4-methoxyphenyl)-2-phenyl-2-buten-1-one.
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