5'-클로로-2'-하이드록시-3'-니트로아세토페논
5'-클로로-2'-하이드록시-3'-니트로아세토페논 · 1-(5-Chloro-2-hydroxy-3-nitrophenyl)ethan-1-one · TIMTEC-BB SBB005893 · 5'-Chloro-2'-hydroxy · 6-CHLORO-7-METHYLCHROMANONE · 5-Chloro-2-hydroxy-3-nitroacet · 5-Chloro-3-nitro-2-hydroxyacetophenone · 2-HYDROXY-5-CHLORO-3-NITROACETOPHENONE
식별자 및 물리적 특성
| CAS No. | 84942-40-5 |
|---|---|
| 분자식 | C8H6ClNO4 |
| 평균 분자량 | 215.59 g/mol |
| 단동위원소 질량 | 214.9985354 g/mol |
| SMILES | CC(=O)c1cc(Cl)cc([N+](=O)[O-])c1O |
| InChIKey | IUNBIQBAYUBIFD-UHFFFAOYSA-N |
| PubChem CID | 688237 |
| EC No. | 617-643-3 |
| DTXSID | DTXSID001005233 |
| 현지명 | 5'-클로로-2'-하이드록시-3'-니트로아세토페논 |
화학 및 물리적 성질
| XLogP | 2.3 |
|---|---|
| 극성 표면적 | 83.1 |
| 수소 결합 공여자 수 | 1 |
| 수소 결합 수용자 수 | 4 |
| 회전 가능 결합 수 | 1 |
| 무거운 원자 수 | 14 |
| 형식 전하 | 0 |
| 복잡도 | 252 |
| 녹는점 | 132-135 °C(lit.) |
| 저장 조건 | RT, stored under nitrogen |
| 물리적 상태 | powder to crystal |
| 색상 | 흰색에서 노란색, 주황색으로 |
| InChI | 1S/C8H6ClNO4/c1-4(11)6-2-5(9)3-7(8(6)12)10(13)14/h2-3,12H,1H3 |
| InChIKey | IUNBIQBAYUBIFD-UHFFFAOYSA-N |
| SMILES | CC(=O)c1cc(Cl)cc(c1O)[N+]([O-])=O |
안전 및 규제
| GHS 분류 | WarningH315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 44 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Hazard Classes and Categories | Skin Irrit. 2 (100%) |
| 수질 위해 등급(WGK) | 3 |
| 관세 코드 | 2914390090 |
| 위험 문구(R) | 36/37/38-22 |
| 위험 표시 | Xi,Xn |
| 안전 문구(S) | 26-36 |
| 위험 등급 | Eye Irrit. 2Skin Irrit. 2STOT SE 3 |
| 저장 분류 | 11 - Combustible Solids |
용도
용도
5′-Chloro-2′-hydroxy-3′-nitroacetophenone may be used for the synthesis of 6-chloro-8-nitro-4-oxo-4H-chromene-3-carbaldehyde.
일반 설명
5′-Chloro-2′-hydroxy-3′-nitroacetophenone (5-chloro-3-nitro-2-hydroxyacetophenone) is a nitro derivative of ortho-hydroxy aryl ketone. Its crystal structure has been studied by X-ray diffraction. It forms complex with 2-aminobenzoic acid (anthranilic acid), in which the nitro group is turned by approximately 40°C.
제조 및 합성 방법
제조 방법
Preparation by reaction of nitric acid on 5-chloro-2- hydroxyacetophenone in acetic acid at r.t.