Huagongshe화공사 화학 정보 인쇄 보고서 · 연구 참고용
2-히드록시3-메톡시벤조산
2-히드록시3-메톡시벤조산 · 3-메쏘옥시살리실산 · 2-HYDROXY-3-METHOXYBENZOIC ACID · O-VANILLIC ACID · ortho-vanillic acid · 3-MethoxysaL · 2-VANILLIC ACID · RARECHEM AL BE 0033
식별자 및 물리적 특성
| CAS No. | 877-22-5 |
|---|---|
| 분자식 | C8H8O4 |
| 평균 분자량 | 168.15 g/mol |
| 단동위원소 질량 | 168.04225873 g/mol |
| SMILES | COc1cccc(C(=O)O)c1O |
| InChIKey | AUZQQIPZESHNMG-UHFFFAOYSA-N |
| PubChem CID | 70140 |
| ChEMBL | CHEMBL450441 |
| ChEBI | CHEBI:68496 |
| EC No. | 212-888-9 |
| DTXSID | DTXSID20236566 |
| 현지명 | 2-히드록시3-메톡시벤조산 |
화학 및 물리적 성질
| XLogP | 1.9 |
|---|---|
| 극성 표면적 | 66.8 |
| 수소 결합 공여자 수 | 2 |
| 수소 결합 수용자 수 | 4 |
| 회전 가능 결합 수 | 2 |
| 무거운 원자 수 | 12 |
| 형식 전하 | 0 |
| 복잡도 | 168 |
| Physical Description | Solid |
| 녹는점 | 147-150 °C(lit.) |
| 끓는 점 | 217.07°C (rough estimate) |
| 밀도 | 1.1816 (rough estimate) |
| 굴절률 | 1.4611 (estimate) |
| 저장 조건 | Sealed in dry,Room Temperature |
| 용해도 | DMSO(약간 용해됨), 메탄올(약간 용해됨) |
| pKa(산도 계수) | 2.85±0.10(Predicted) |
| 물리적 상태 | 고체 |
| 색상 | 미색부터 베이지까지 |
| BRN | 2209642 |
| InChI | 1S/C8H8O4/c1-12-6-4-2-3-5(7(6)9)8(10)11/h2-4,9H,1H3,(H,10,11) |
| InChIKey | AUZQQIPZESHNMG-UHFFFAOYSA-N |
| SMILES | COc1cccc(C(O)=O)c1O |
| LogP(분배 계수) | 1.940 |
화학적 성질
beige powder
안전 및 규제
| GHS 분류 | This chemical does not meet GHS hazard criteria for 4.3% (2 of 47) of reports.WarningH315 (95.7%): Causes skin irritation [Warning Skin corrosion/irritation]H319 (95.7%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]H335 (93.6%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposureRespiratory tract 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 47 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.Reported as not meeting GHS hazard criteria per 2 of 47 reports by companies.There are 5 notifications provided by 45 of 47 reports by companies with hazard statement code(s).Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website. |
|---|---|
| 규제 정보 | Chemical: Benzoic acid, 2-hydroxy-3-methoxy- |
| Hazard Classes and Categories | Skin Irrit. 2 (95.7%)Eye Irrit. 2 (95.7%)STOT SE 3 (93.6%) |
| 수질 위해 등급(WGK) | 3 |
| RTECS 번호 | BZ4840000 |
| 관세 코드 | 29189900 |
| 위험 문구(R) | 36/37/38-20/21/22 |
| 위험 표시 | Xi,Xn |
| 안전 문구(S) | 26-37/39-36 |
| 기존화학 물질 | KE-20618 |
| 위험 등급 | Eye Irrit. 2Skin Irrit. 2STOT SE 3 |
| 저장 분류 | 11 - Combustible Solids |
용도
용도
o-Vanillic Acid, is a derivative of Vanillic Acid (V097350), used as a flavoring agent. o-Vanillic Acid, is also a building block used for the synthesis of more complex pharmaceutical compounds such as Warfarin (W498500), and Phenprocoumon (P318820).