메틸2-요오도벤조에이트
메틸2-요오도벤조에이트 · IBM · 2-Iodobenzoate · 2-Iodo Methyl Benzoate · methyl iodobenzoate · 2-IODOBENZOIC ACID METHYL ESTER · Methy1 · O-Methyl iodide
식별자 및 물리적 특성
| CAS No. | 610-97-9 |
|---|---|
| 분자식 | C8H7IO2 |
| 평균 분자량 | 262.04 g/mol |
| 단동위원소 질량 | 261.94908 g/mol |
| SMILES | COC(=O)c1ccccc1I |
| InChIKey | BXXLTVBTDZXPTN-UHFFFAOYSA-N |
| PubChem CID | 69132 |
| EC No. | 210-243-6 |
| DTXSID | DTXSID7060594 |
| 현지명 | 메틸2-요오도벤조에이트 |
화학 및 물리적 성질
| XLogP | 2.7 |
|---|---|
| 극성 표면적 | 26.3 |
| 수소 결합 공여자 수 | 0 |
| 수소 결합 수용자 수 | 2 |
| 회전 가능 결합 수 | 2 |
| 무거운 원자 수 | 11 |
| 형식 전하 | 0 |
| 복잡도 | 147 |
| Kovats Retention Index | 1439 |
| 녹는점 | 64°C |
| 끓는 점 | 149-150 °C/10 mmHg (lit.) |
| 밀도 | 1.784 g/mL at 25 °C (lit.) |
| 굴절률 | n20/D 1.604(lit.) |
| 인화점 | >230 °F |
| 저장 조건 | Keep in dark place,Sealed in dry,Room Temperature |
| 용해도 | 에 용해됨클로로포름, 아세트산에틸 (약간 용해됨), 메탄올 |
| 물리적 상태 | 결정성 또는 색다른 분말 |
| 색상 | 하얀색 |
| 용해도 | 불용성 |
| BRN | 2206859 |
| 안정성 | 감광성 |
| InChI | 1S/C8H7IO2/c1-11-8(10)6-4-2-3-5-7(6)9/h2-5H,1H3 |
| InChIKey | BXXLTVBTDZXPTN-UHFFFAOYSA-N |
| SMILES | COC(=O)c1ccccc1I |
| NIST | Methyl-2-iodobenzoate(610-97-9) |
| EPA | Benzoic acid, 2-iodo-, methyl ester (610-97-9) |
화학적 성질
CLEAR YELLOW LIQUID
안전 및 규제
| GHS 분류 | WarningH315 (98.8%): Causes skin irritation [Warning Skin corrosion/irritation]H319 (98.8%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]H335 (97.6%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposureRespiratory tract 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 10 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website. |
|---|---|
| 규제 정보 | Status: No longer Valid Update: 11-05-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/24639 |
| Hazard Classes and Categories | Skin Irrit. 2 (98.8%)Eye Irrit. 2A (98.8%)STOT SE 3 (97.6%) |
| 수질 위해 등급(WGK) | 3 |
| TSCA 등재 상태 | TSCA listed |
| 관세 코드 | 29163990 |
| 위험 문구(R) | 36/37/38 |
| 위험 표시 | Xi |
| 안전 문구(S) | 26-36-24/25 |
| 위험 등급 | IRRITANT |
| 저장 분류 | 10 - Combustible liquids |
용도
용도
Methyl 2-iodobenzoate may be used in the preparation of:N-substituted 4-methylene-3,4-dihydro-1(2H)-isoquinolin-1-onesmethyl diphenylacetylene-2-carboxylatemethyl 2-heptynylphenylbenzoate(E)-2-[3-[3-[2-(7-chloro-2-quinolinyl)ethenyl]phenyl]-3-oxopropyl]benzoic acid methyl ester4-(2-carbomethoxyphenyl)-3-(1-methylethoxy)cyclobut-3-ene-1,2-dione3-(2-carbomethoxyphenyl)-4-methylcyclobuten-3-ene-1,2-dione 2-(ethylene acetal)
일반 설명
Methyl 2-iodobenzoate can be prepared from 2-iodobenzoic acid via esterification. It undergoes cobalt-catalyzed cyclization with aldehydes to form phthalide derivatives. The microbial dihydroxylation of methyl 2-iodobenzoate forms a nonracemic iodocyclohexene carboxylate intermediate. This intermediate forms the precursor for preparing kibdelone C.