Huagongshe화공사 화학 정보 인쇄 보고서 · 연구 참고용
Phenylpropiolic Acid
3-Phenylpropiolic acid · PHENYLPROPYNOIC ACID · Benzenepropiolic acid · 3-PHENYLPROPYNOIC ACID · Phenylpropiolic acid,97% · RARECHEM AL BE 0668 · phenylpropanic acid · PHENYLPROPIOLIC ACID
식별자 및 물리적 특성
| CAS No. | 637-44-5 |
|---|---|
| 분자식 | C9H6O2 |
| 평균 분자량 | 146.14 g/mol |
| 단동위원소 질량 | 146.03677943 g/mol |
| SMILES | O=C(O)C#Cc1ccccc1 |
| InChIKey | XNERWVPQCYSMLC-UHFFFAOYSA-N |
| PubChem CID | 69475 |
| ChEMBL | CHEMBL4059878 |
| ChEBI | CHEBI:90355 |
| EC No. | 211-285-8 |
| DTXSID | DTXSID7060918 |
화학 및 물리적 성질
| XLogP | 2 |
|---|---|
| 극성 표면적 | 37.3 |
| 수소 결합 공여자 수 | 1 |
| 수소 결합 수용자 수 | 2 |
| 회전 가능 결합 수 | 1 |
| 무거운 원자 수 | 11 |
| 형식 전하 | 0 |
| 복잡도 | 200 |
| SpringerMaterials Properties | Crystal structure |
| 녹는점 | 136 - 139 °C135-137 °C (lit.) |
| Physical Description | Solid |
| Collision Cross Section | 121.2 Ų [M+H-H2O]+ [CCS Type: DTMethod: single field calibrated with Agilent tune mix (Agilent)] |
| 끓는 점 | 225.74°C (rough estimate) |
| 밀도 | 1.1674 (rough estimate) |
| 굴절률 | 1.5550 (estimate) |
| 저장 조건 | 2-8°C |
| 물리적 상태 | 미세 결정성 분말 |
| pKa(산도 계수) | pK1:2.269 (35°C) |
| 색상 | 흰색에서 약간 베이지색 |
| 용해도 | 자유롭게 용해되는 |
| BRN | 742587 |
| InChI | InChI=1S/C9H6O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,(H,10,11) |
| InChIKey | XNERWVPQCYSMLC-UHFFFAOYSA-N |
| SMILES | C(O)(=O)C#CC1=CC=CC=C1 |
| NIST | Phenylpropiolic acid(637-44-5) |
| EPA | 2-Propynoic acid, 3-phenyl- (637-44-5) |
화학적 성질
WHITE TO SLIGHTLY BEIGE FINE CRYSTALLINE POWDER
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 50 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| 규제 정보 | Chemical: 2-Propynoic acid, 3-phenyl-Phenylacetylenecarboxylic acid: Does not have an individual approval but may be used under an appropriate group standard |
| 기타 안전 정보 | Evaluation - Chemicals not considered for in depth evaluation - Not commercially active in Australia |
| Hazard Classes and Categories | Skin Irrit. 2 (100%) |
| 수질 위해 등급(WGK) | 3 |
| TSCA 등재 상태 | TSCA listed |
| 관세 코드 | 29163900 |
| 위험 문구(R) | 36/37/38 |
| 위험 표시 | Xi |
| 안전 문구(S) | 26-36-24/25 |
| 위험 등급 | IRRITANTEye Irrit. 2Skin Irrit. 2STOT SE 3 |
| 저장 분류 | 11 - Combustible Solids |
용도
용도
Phenylpropiolic Acid is used as a reagent in the high yield synthesis of 3,3-diphenylpropanoic acid derivatives via hydrophenylation and ionic hydrogenation with strong Lewis acids. It is also used in the synthesis of highly substituted aromatic rings via the alkyne-mediated approach which serve as templates for drug design.