3-이소크로마논
3-이소크로마논 · ISOCHROMAN-3-ONE · 3- Isochromone · 3-lsochroManone · 3-ISOCHROMANONE · 3-ketoneofdiffer · 3-HarMoniaketone · 3-Isochromanone>3-Isochromanone 98%
식별자 및 물리적 특성
| CAS No. | 4385-35-7 |
|---|---|
| 분자식 | C9H8O2 |
| 평균 분자량 | 148.16 g/mol |
| 단동위원소 질량 | 148.0524295 g/mol |
| SMILES | O=C1Cc2ccccc2CO1 |
| InChIKey | ILHLUZUMRJQEAH-UHFFFAOYSA-N |
| PubChem CID | 78092 |
| ChEMBL | CHEMBL447815 |
| EC No. | 224-493-9 |
| DTXSID | DTXSID00195960 |
| 현지명 | 3-이소크로마논 |
화학 및 물리적 성질
| XLogP | 1.3 |
|---|---|
| 극성 표면적 | 26.3 |
| 수소 결합 공여자 수 | 0 |
| 수소 결합 수용자 수 | 2 |
| 회전 가능 결합 수 | 0 |
| 무거운 원자 수 | 11 |
| 형식 전하 | 0 |
| 복잡도 | 165 |
| LogP(분배 계수) | 1.02 |
| 녹는점 | 80-82 °C (lit.) |
| 끓는 점 | 130 °C / 1mmHg |
| 밀도 | 1.196±0.06 g/cm3(Predicted) |
| 저장 조건 | Sealed in dry,Room Temperature |
| 용해도 | 클로로포름(약간 용해됨, 가열, 초음파 처리), 메탄올(약간 용해됨) |
| 물리적 상태 | 고체 |
| 색상 | 흰색에서 옅은 베이지까지 |
| BRN | 123692 |
| InChI | InChI=1S/C9H8O2/c10-9-5-7-3-1-2-4-8(7)6-11-9/h1-4H,5-6H2 |
| InChIKey | ILHLUZUMRJQEAH-UHFFFAOYSA-N |
| SMILES | C1(=O)OCC2=CC=CC=C2C1 |
화학적 성질
Lamellae
안전 및 규제
| GHS 분류 | WarningH315 (67.1%): 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 85 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Hazard Classes and Categories | Skin Irrit. 2 (67.1%) |
| 수질 위해 등급(WGK) | 3 |
| 관세 코드 | 2932990090 |
| 위험 문구(R) | 36/37/38 |
| 위험 표시 | Xi |
| 안전 문구(S) | 26-37/39 |
| 위험 등급 | Eye Irrit. 2Skin Irrit. 2STOT SE 3 |
| 저장 분류 | 11 - Combustible Solids |
용도
용도
3-Isochromanone may be used as starting reagent in the synthesis of of BDPBI (7-bromo-1,4-dihydro-2-phenyl-4,4-bis(4-pyridinylmethyl)2H-isoquinolin-3-one dihydrochloride).
일반 설명
3-Isochromanone has been reported to be isolated from the fungus Nigrospora sp. PSU-F12. An improved Knoevenagel condensation of 3-isochromanone with aromatic aldehydes has been achieved by microwave irradiation on solid supports in the presence of various catalysts. Synthesis of 3-isochromanone via Beayer-Villiger rearrangement has been reported.
제조 및 합성 방법
생산 방법
3-Isochromanone is a well-known compound, and several methods for its preparation are described in the chemical literature. For example, it can be prepared by (i) the Baeyer-Villiger oxidation of 2-indanone using hydrogen peroxide in sulphuric acid and acetic anhydride or using 3-chloroperoxybenzoic acid combined with trifluoroacetic acid; (ii) from 2-methoxycarbonylmethylbenzoic acid by (a) treatment with ethyl chloroformate in triethylamine and (b) sodium borohydride; or (iii) from isochroman-3-ol and chromium trioxide. It is also known to prepare 3-isochromanone by the bromination of o-tolylacetic acid with N-bromosuccinimide followed by ring closure by boiling the 2-bromomethylphenylacetic acid so formed with potassium hydroxide in ethanol.