Huagongshe화공사 화학 정보 인쇄 보고서 · 연구 참고용
Methyl 4-chlorobenzoate
NSC 8366 · orobenzoate · Chlorophenyl Methyl · RARECHEM AL BF 0077 · METHYL 4-CHLOROBENZO · Decitabine Impurity D · Decitabine Impurity 42 · METHYL P-CHLOROBENZOATE
식별자 및 물리적 특성
| CAS No. | 1126-46-1 |
|---|---|
| 분자식 | C8H7ClO2 |
| 평균 분자량 | 170.59 g/mol |
| 단동위원소 질량 | 170.01345714 g/mol |
| SMILES | COC(=O)c1ccc(Cl)cc1 |
| InChIKey | LXNFVVDCCWUUKC-UHFFFAOYSA-N |
| PubChem CID | 14307 |
| EC No. | 214-420-9 |
| DTXSID | DTXSID5022148 |
화학 및 물리적 성질
| XLogP | 2.8 |
|---|---|
| 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 | 139 |
| SpringerMaterials Properties | 13C nuclear magnetic resonance spectrum |
| LogP(분배 계수) | 2.76 |
| 녹는점 | 42-44 °C (lit.) |
| 끓는 점 | 136-137°C 10mm |
| 밀도 | 1,382 g/cm3 |
| 굴절률 | 1.5800 (estimate) |
| 인화점 | 224 °F |
| 저장 조건 | Keep in dark place,Sealed in dry,Room Temperature |
| 용해도 | 클로로포름(약간 용해됨), 메탄올(약간 용해됨) |
| 물리적 상태 | 고체 |
| 색상 | 회백색 |
| Merck | 14,2125 |
| BRN | 1564310 |
| InChI | 1S/C8H7ClO2/c1-11-8(10)6-2-4-7(9)5-3-6/h2-5H,1H3 |
| InChIKey | LXNFVVDCCWUUKC-UHFFFAOYSA-N |
| SMILES | COC(=O)c1ccc(Cl)cc1 |
| LogP(분배 계수) | 2.870 |
| EPA | Benzoic acid, 4-chloro-, methyl ester (1126-46-1) |
화학적 성질
COLOURLESS TO WHITE CRYSTALS
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 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| 규제 정보 | Chemical: Benzoic acid, 4-chloro-, methyl ester |
| Hazard Classes and Categories | Skin Irrit. 2 (100%) |
| 수질 위해 등급(WGK) | 3 |
| TSCA 등재 상태 | TSCA listed |
| 관세 코드 | 29163990 |
| 위험 문구(R) | 36/37/38 |
| 안전 문구(S) | 24/25 |
| 위험 등급 | IRRITANT |
| 저장 분류 | 11 - Combustible Solids |
용도
용도
Methyl 4-chlorobenzoate was used in quantitative determination of chlorophenoxyisobutyrate (CPIB) and salicylic acid, the metabolites of clofibrate and aspirin, by GC-MS method.
일반 설명
Methyl 4-chlorobenzoate undergoes room temperature Pd-mediated hydrodehalogenation with KF and polymethylhydrosiloxane (PMHS) to yield methyl benzoate. It undergoes Suzuki-Miyaura coupling reaction with phenylboronic acid in the presence of bis-carbene palladium complex catalyst to yield methyl-(4-phenyl)-benzoate.