2-Phenylbutyryl chloride
SKL1320 · 2PhenylButylrylChloride · 2-Phenylbutyryl hloride · 2-PHENYLBUTYRIC CHLORIDE · 2-PHENYLBUTYRYL CHLORIDE · 2-phenylbutyril chloride · a-Phenylbutyryl chloride · 2-Phenylbutanoyl chloride
식별자 및 물리적 특성
| CAS No. | 36854-57-6 |
|---|---|
| 분자식 | C10H11ClO |
| 평균 분자량 | 182.64 g/mol |
| 단동위원소 질량 | 182.04984265 g/mol |
| SMILES | CCC(C(=O)Cl)c1ccccc1 |
| InChIKey | QGXMHCMPIAYMGT-UHFFFAOYSA-N |
| PubChem CID | 98173 |
| EC No. | 253-241-0 |
| DTXSID | DTXSID201308142 |
화학 및 물리적 성질
| XLogP | 3.3 |
|---|---|
| 극성 표면적 | 17.1 |
| 수소 결합 공여자 수 | 0 |
| 수소 결합 수용자 수 | 1 |
| 회전 가능 결합 수 | 3 |
| 무거운 원자 수 | 12 |
| 형식 전하 | 0 |
| 복잡도 | 150 |
| 녹는점 | 178-180 °C |
| 끓는 점 | 122-125 °C/20 mmHg (lit.) |
| 밀도 | 1.093 g/mL at 25 °C (lit.) |
| 굴절률 | n20/D 1.516(lit.) |
| 인화점 | 209 °F |
| 저장 조건 | Inert atmosphere,Room Temperature |
| 용해도 | 클로로포름, 헥산에 용해됨 |
| 물리적 상태 | 기름 |
| 색상 | 무색~연황색 |
| 비중 | 1.090 |
| BRN | 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-Phenylbutyryl chloride(36854-57-6) |
화학적 성질
Clear pale yellow to yellow liquid
안전 및 규제
| GHS 분류 | DangerH314 (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. |
|---|---|
| 규제 정보 | Status: Active Update: 26-05-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/16575 |
| Hazard Classes and Categories | Skin Corr. 1B (100%) |
| 수질 위해 등급(WGK) | 3 |
| RTECS 번호 | ET5957500 |
| 운송 번호(UN) | UN 3265 8/PG 2 |
| 관세 코드 | 29130000 |
| 위험 문구(R) | 34 |
| 위험 표시 | C |
| 안전 문구(S) | 22-26-27-36/37/39-45 |
| 포장분류 | II |
| 위험 등급 | 8Skin Corr. 1B |
| 저장 분류 | 8A - Combustible corrosive hazardous materials |
용도
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 설명
The 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.