페닐 벤조산염
페닐벤조산염 · 페닐벤조에이트 · phenolben · Henyl Benzoate · phenol,benzoate · PHENYL BENZOATE · 2-phenylbenzoate · PhenylBenzoate>Phenylbenzoate,99%
식별자 및 물리적 특성
| CAS No. | 93-99-2 |
|---|---|
| 분자식 | C13H10O2 |
| 평균 분자량 | 198.22 g/mol |
| 단동위원소 질량 | 198.06807956 g/mol |
| SMILES | O=C(Oc1ccccc1)c1ccccc1 |
| InChIKey | FCJSHPDYVMKCHI-UHFFFAOYSA-N |
| PubChem CID | 7169 |
| ChEMBL | CHEMBL1885870 |
| ChEBI | CHEBI:86919 |
| EC No. | 202-293-2 |
| DTXSID | DTXSID0048210 |
| 현지명 | 페닐 벤조산염 |
화학 및 물리적 성질
| XLogP | 3.6 |
|---|---|
| 극성 표면적 | 26.3 |
| 수소 결합 공여자 수 | 0 |
| 수소 결합 수용자 수 | 2 |
| 회전 가능 결합 수 | 3 |
| 무거운 원자 수 | 15 |
| 형식 전하 | 0 |
| 복잡도 | 201 |
| 물질 분류 | Other Classes -> Esters, Other |
| 화장품 | Preservative |
| SpringerMaterials Properties | 13C nuclear magnetic resonance spectrum |
| 향료 | Fragrance substance (Phenyl benzoate) -> IFRA amendment 43 |
| 농약 | Biocide |
| LogP(분배 계수) | 3.5 |
| Physical Description | Solid with an odor of geraniums[Merck Index] Crystalline powder[Alfa Aesar MSDS] |
| 녹는점 | 68-70 °C (lit.) |
| 끓는 점 | 298-299 °C (lit.) |
| 밀도 | 1.235 |
| 굴절률 | 1.5954 (estimate) |
| 인화점 | 298-299°C |
| 저장 조건 | Store below +30°C. |
| 용해도 | 알코올: 자유롭게 용해됨(뜨거움) |
| 물리적 상태 | 미세 결정성 분말 |
| 색상 | 하얀색 |
| 냄새 | 제라늄 냄새 |
| 용해도 | 에탄올, 에틸 에테르 및 클로로포름에 용해됩니다. 물에 불용성. |
| Merck | 14,7275 |
| BRN | 1566346 |
| 안정성 | 안정적인. 강한 산화제, 강산, 강염기와 호환되지 않습니다. |
| 화장품 원료 기능 | 항균 방부제향기 |
| InChI | 1S/C13H10O2/c14-13(11-7-3-1-4-8-11)15-12-9-5-2-6-10-12/h1-10H |
| InChIKey | FCJSHPDYVMKCHI-UHFFFAOYSA-N |
| SMILES | O=C(Oc1ccccc1)c2ccccc2 |
| LogP(분배 계수) | 3.590 |
| NIST | Benzoic acid, phenyl ester(93-99-2) |
| EPA | Benzoic acid, phenyl ester (93-99-2) |
화학적 성질
white crystalline powder
안전 및 규제
| GHS 분류 | WarningH302 (92%): Harmful if swallowed [Warning Acute toxicity, oral]P261, P264, P270, P272, P280, P301+P317, P302+P352, P321, P330, P332+P317, P333+P317, P362+P364, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 137 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.H302: Harmful if swallowed [Warning Acute toxicity, oral] |
|---|---|
| 규제 정보 | Chemical: Benzoic acid, phenyl esterBenzoic acid, phenyl ester: Does not have an individual approval but may be used under an appropriate group standard |
| 기타 안전 정보 | IMAP assessments - Benzoic acid, phenyl ester: Environment tier I assessment |
| 유해성 요약 | An irritantToxic by ingestion[Alfa Aesar MSDS] See Phenyl salicylate. See Benzyl benzoate. |
| Hazard Classes and Categories | Acute Tox. 4 (92%)Acute toxicity - category 4 |
| 수질 위해 등급(WGK) | 3 |
| TSCA 등재 상태 | TSCA listed |
| RTECS 번호 | DH6299500 |
| 독성 | LD50 orl-mus: 1225 mg/kg YKKZAJ 89,1179,69 |
| 관세 코드 | 29163100 |
| 위험 문구(R) | 22-38 |
| 위험 표시 | Xn |
| 안전 문구(S) | 22-24/25 |
| 기존화학 물질 | KE-28312 |
| 위험 등급 | Acute Tox. 4 OralSkin Irrit. 2 |
| 저장 분류 | 11 - Combustible Solids |
용도
용도
Phenyl Benzoate is a key reagent in the synthesis of soluble polyimides using dianhydride/diamine derivatives.
일반 설명
Phenyl benzoate is a phenyl ester of benzoic acid. Crystal structure of phenyl benzoate has been determined from 844 microdensitometer-measured intensities. All bond lengths and angles were reported to be normal. Phenyl benzoate undergoes Fries rearrangement catalyzed by heteropoly acids to yield the acylated phenols and esters.
제조 및 합성 방법
제조 방법
A glass tube was charged with benzoic anhydride (1.13 g, 5.00 mmol), diphenyl carbonate (1.07 g, 5.00 mmol), and either Ti(OBu)4 (0.020 g, 0.059 mmol) or Sn(OMe)2Bu2 (0.017 g, 0.059 mmol) as catalyst. The reaction mixture was heated at 300 ℃ for 30 min. After cooling to room temperature, the crude product obtained was dissolved in dichloromethane (10 mL) and the solution was filtered. The solvent was evaporated and the product obtained after column chromatography (silica gel; CH2Cl2/cyclohexane, 4:1) was recrystallized from petroleum ether; yield 95%.