Huagongshe화공사 화학 정보 인쇄 보고서 · 연구 참고용
O-Coumaric Acid
TRANS-2-HYDROXYCINNAMIC ACID · 2-hydroxycinnamic acid, predominantly trans · 2-Coumaric acid · O-HYDROXYCINNAMIC ACID · O-CUMARIC ACID · O-COUMARIC ACID · COUMARIC ACID,2- · 2-Hydroxyzimtsure
식별자 및 물리적 특성
| CAS No. | 583-17-5 |
|---|---|
| 분자식 | C9H8O3 |
| 평균 분자량 | 164.16 g/mol |
| 단동위원소 질량 | 164.04734412 g/mol |
| SMILES | O=C(O)/C=C/c1ccccc1O |
| InChIKey | PMOWTIHVNWZYFI-AATRIKPKSA-N |
| PubChem CID | 637540 |
| ChEMBL | CHEMBL52564 |
| ChEBI | CHEBI:18176 |
| EC No. | 209-500-5 |
| DTXSID | DTXSID10883240 |
화학 및 물리적 성질
| XLogP | 1.5 |
|---|---|
| 극성 표면적 | 57.5 |
| 수소 결합 공여자 수 | 2 |
| 수소 결합 수용자 수 | 3 |
| 회전 가능 결합 수 | 2 |
| 무거운 원자 수 | 12 |
| 형식 전하 | 0 |
| 복잡도 | 186 |
| 물질 분류 | Other Classes -> Organic Acids |
| 의약품 | Pharmaceuticals -> Listed in ZINC15 |
| SpringerMaterials Properties | Crystal structure |
| LogP(분배 계수) | 0.62 |
| 식품 첨가물 | FLAVORING AGENT OR ADJUVANT -> FDA Substance added to food |
| Physical Description | Off-white or beige powder[Acros Organics MSDS]Solid |
| Collision Cross Section | 124.1 Ų [M+H-H2O]+ [CCS Type: DTMethod: single field calibrated with Agilent tune mix (Agilent)] |
| 녹는점 | 217 °C (dec.)(lit.) |
| 끓는 점 | 231.61°C (rough estimate) |
| 밀도 | 1.1403 (rough estimate) |
| 굴절률 | 1.4500 (estimate) |
| FEMA | 4700 | O-TRANS-COUMARIC ACID |
| 저장 조건 | Inert atmosphere,Room Temperature |
| 용해도 | DMSO(약간 용해됨), 에틸아세테이트(약간 용해됨) |
| 물리적 상태 | 고체 |
| pKa(산도 계수) | pK1:4.614 (25°C) |
| 색상 | 회백색 |
| 용해도 | 물에 약간 용해됨 |
| BRN | 1100900 |
| InChI | 1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+ |
| InChIKey | PMOWTIHVNWZYFI-AATRIKPKSA-N |
| SMILES | OC(=O)\C=C\c1ccccc1O |
| LogP(분배 계수) | 2.43 |
| EPA | (E)-o-Hydroxycinnamic acid (614-60-8) |
화학적 성질
off-white to beige powder
안전 및 규제
| GHS 분류 | This chemical does not meet GHS hazard criteria for 56.8% (104 of 183) of all reports.DangerH301 (26.2%): Toxic if swallowed [Danger Acute toxicity, oral]P261, P264, P264+P265, P270, P271, P280, P301+P316, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 183 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| 규제 정보 | 2-Hydroxycinnamic acid: Does not have an individual approval but may be used under an appropriate group standard |
| 유해성 요약 | An irritant[Acros Organics MSDS] See Cinnamic acid. |
| Hazard Classes and Categories | Acute Tox. 3 (26.2%) |
| 수질 위해 등급(WGK) | 3 |
| TSCA 등재 상태 | TSCA listed |
| RTECS 번호 | GD9090000 |
| 운송 번호(UN) | UN 2811 6.1/PG 3 |
| 관세 코드 | 2918.29.7500 |
| 위험 문구(R) | 22-36/37/38 |
| 위험 표시 | Xn,Xi |
| 안전 문구(S) | 26-24/25-36 |
| 위험 등급 | 6.1Acute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3 |
| 저장 분류 | 11 - Combustible Solids |
용도
일반 설명
This substance is a primary reference substance with assigned absolute purity (considering chromatographic purity, water, residual solvents, inorganic impurities). The exact value can be found on the certificate. Produced by PhytoLab GmbH & Co. KG