Huagongshe화공사 화학 정보 인쇄 보고서 · 연구 참고용
5-Methylsalicylic acid
2-HYDROXY-5-METHYLBENZOIC ACID · NSC 38518 · O-CRESOTIC ACID · P-CRESOTIC ACID · p-cresotinicacid · 2,5-cresoticacid · 2,5-Cresotic acid · p-Cresotinic acid
식별자 및 물리적 특성
| CAS No. | 89-56-5 |
|---|---|
| 분자식 | C8H8O3 |
| 평균 분자량 | 152.15 g/mol |
| 단동위원소 질량 | 152.04734412 g/mol |
| SMILES | Cc1ccc(O)c(C(=O)O)c1 |
| InChIKey | DLGBEGBHXSAQOC-UHFFFAOYSA-N |
| PubChem CID | 6973 |
| ChEMBL | CHEMBL1161012 |
| EC No. | 201-918-6 |
| DTXSID | DTXSID20237472 |
화학 및 물리적 성질
| XLogP | 2.8 |
|---|---|
| 극성 표면적 | 57.5 |
| 수소 결합 공여자 수 | 2 |
| 수소 결합 수용자 수 | 3 |
| 회전 가능 결합 수 | 1 |
| 무거운 원자 수 | 11 |
| 형식 전하 | 0 |
| 복잡도 | 155 |
| 녹는점 | 150-154 °C (lit.) |
| 끓는 점 | 234.6°C (rough estimate) |
| 밀도 | 1.2143 (rough estimate) |
| 굴절률 | 1.4945 (estimate) |
| 저장 조건 | Sealed in dry,Room Temperature |
| 물리적 상태 | 가루 |
| pKa(산도 계수) | pK1:4.08 (25°C) |
| 색상 | 흰색에서 베이지색 |
| 용해도 | 21.9g/L(100℃) |
| Merck | 14,2582 |
| BRN | 1909076 |
| InChI | 1S/C8H8O3/c1-5-2-3-7(9)6(4-5)8(10)11/h2-4,9H,1H3,(H,10,11) |
| InChIKey | DLGBEGBHXSAQOC-UHFFFAOYSA-N |
| SMILES | Cc1ccc(O)c(c1)C(O)=O |
| NIST | 5-Methylsalicylic acid(89-56-5) |
화학적 성질
5-Methylsalicylic acid is a white to beige powder that is soluble in basic water and in polar organic solvents. At neutral pH, the acid exists as 5-methylsalicylate Its functional groups include a carboxylic acid and a phenol group. It is one of four isomers of methylsalicylic acid.
안전 및 규제
| GHS 분류 | WarningH302 (98%): Harmful if swallowed [Warning Acute toxicity, oral]P261, P264, P264+P265, P270, P271, P280, P301+P317, 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 50 reports by companies from 9 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Hazard Classes and Categories | Acute Tox. 4 (98%) |
| 수질 위해 등급(WGK) | 3 |
| RTECS 번호 | GP3920200 |
| 관세 코드 | 29182110 |
| 위험 문구(R) | 22-37/38-41-36/37/38 |
| 위험 표시 | Xn,Xi |
| 안전 문구(S) | 26-36/39-22-36 |
| 위험 등급 | Acute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3 |
| 저장 분류 | 11 - Combustible Solids |
용도
용도
Toxicity is similar to salicylic acid. 5-Methylsalicylic acid is used in manufacturing of dyes.
일반 설명
5-Methylsalicylic acid exhibits a significant cross-reactivity during fluorescent polarization immunoassay for salicylates in serum.
제조 및 합성 방법
제조 방법
5-Methylsalicylic acid can be prepared by hydroxylation of 3-methylbenzoic acid.