2-Phenylbutyryl chloride (HCID 98173)

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 Å²
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

GHS 분류

GHS Classification · 4건

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 · 2건

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.