Huagongshe화공사 화학 정보 인쇄 보고서 · 연구 참고용
2-(벤조일록시메틸)벤조산
2-(벤조일록시메틸)벤조산 · Einecs 261-185-3 · 2-(benzyloxymethyl)benzoic acid · 2-(Benzoyloxymethyl)benzoic acid · Benzoic acid, 2-[(benzoyloxy)methyl]- · 2-(HYDROXYMETHYL)BENZOIC ACID BENZOATE
식별자 및 물리적 특성
| CAS No. | 58249-83-5 |
|---|---|
| 분자식 | C15H12O4 |
| 평균 분자량 | 256.25 g/mol |
| 단동위원소 질량 | 256.07355886 g/mol |
| SMILES | O=C(OCc1ccccc1C(=O)O)c1ccccc1 |
| InChIKey | QDENBWUYSUBCID-UHFFFAOYSA-N |
| PubChem CID | 94003 |
| EC No. | 261-185-3 |
| DTXSID | DTXSID40973805 |
| 현지명 | 2-(벤조일록시메틸)벤조산 |
화학 및 물리적 성질
| XLogP | 2.8 |
|---|---|
| 극성 표면적 | 63.6 |
| 수소 결합 공여자 수 | 1 |
| 수소 결합 수용자 수 | 4 |
| 회전 가능 결합 수 | 5 |
| 무거운 원자 수 | 19 |
| 형식 전하 | 0 |
| 복잡도 | 320 |
| 녹는점 | 126-129 °C |
| 끓는 점 | 425.0±20.0 °C(Predicted) |
| 밀도 | 1.277±0.06 g/cm3(Predicted) |
| pKa(산도 계수) | 3.74±0.36(Predicted) |
| BRN | 2131052 |
| 주요 응용 | 펩타이드 합성 |
| InChI | 1S/C15H12O4/c16-14(17)13-9-5-4-8-12(13)10-19-15(18)11-6-2-1-3-7-11/h1-9H,10H2,(H,16,17) |
| InChIKey | QDENBWUYSUBCID-UHFFFAOYSA-N |
| SMILES | OC(=O)c1ccccc1COC(=O)c2ccccc2 |
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 39 reports by companies from 2 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 |
| 위험 문구(R) | 36/37/38 |
| 위험 표시 | Xi |
| 안전 문구(S) | 26-36 |
| 위험 등급 | Eye Irrit. 2Skin Irrit. 2STOT SE 3 |
| 저장 분류 | 11 - Combustible Solids |
용도
용도
2-(Benzoyloxymethyl)benzoic acid can be used to synthesize: 2-(Benzoyloxymethyl)benzoyl chloride (BMBC) by reacting with oxalyl chloride. BMBC intermediate is utilized for the preparation of dimethyl 2-(benzoyloxymethyl)benzoylphosphonate by treating with trimethyl phosphite. 2-Benzoyloxymethylbenzoic acid 4-nitrophenyl ester by reaction with 4-nitrophenol via 2-benzoyloxymethylbenzoyl chloride formation. 2-[2-(Benzoyloxymethyl)benzamido]acetamide by treating with glycinamide and followed by addition of PCl3.