2-히드록시-5-메틸-1,3-벤젠디메탄올
2-하이드록시-5-메틸-1,3-벤젠디메탄올 · 2-히드록시-5-메틸-1,3-벤젠디메탄올 · 2,6-비스(하이드록시메틸)-p-크레졸 · (2-Hydroxy-5-Methyl-1,3-phenylene)diMethanol · 2,6-Dimethylol-4-methylphenol · 2,6-BIS(HYDROXYMETHYL)-4-CRESOL · 2-HYDROXY-5-METHYL-1,3-BENZENEDIMETHANOL · 3,5-bis(hydroxymethyl)-p-cresol
식별자 및 물리적 특성
| CAS No. | 91-04-3 |
|---|---|
| 분자식 | C9H12O3 |
| 평균 분자량 | 168.19 g/mol |
| 단동위원소 질량 | 168.07864424 g/mol |
| SMILES | Cc1cc(CO)c(O)c(CO)c1 |
| InChIKey | KUMMBDBTERQYCG-UHFFFAOYSA-N |
| PubChem CID | 7039 |
| EC No. | 202-036-4 |
| DTXSID | DTXSID2059017 |
| 현지명 | 2-히드록시-5-메틸-1,3-벤젠디메탄올 |
화학 및 물리적 성질
| XLogP | 0.7 |
|---|---|
| 극성 표면적 | 60.7 |
| 수소 결합 공여자 수 | 3 |
| 수소 결합 수용자 수 | 3 |
| 회전 가능 결합 수 | 2 |
| 무거운 원자 수 | 12 |
| 형식 전하 | 0 |
| 복잡도 | 124 |
| SpringerMaterials Properties | Chemical shift |
| 녹는점 | 128-130 °C(lit.) |
| 끓는 점 | 237.12°C (rough estimate) |
| 밀도 | 1.0812 (rough estimate) |
| 증기 밀도 | 5.8 (vs air) |
| 굴절률 | 1.4371 (estimate) |
| 저장 조건 | Sealed in dry,Room Temperature |
| 용해도 | very faint turbidity in THF |
| 물리적 상태 | powder to crystal |
| pKa(산도 계수) | 10.20±0.23(Predicted) |
| 색상 | 흰색에서 노란색, 주황색으로 |
| BRN | 1240237 |
| InChI | InChI=1S/C9H12O3/c1-6-2-7(4-10)9(12)8(3-6)5-11/h2-3,10-12H,4-5H2,1H3 |
| InChIKey | KUMMBDBTERQYCG-UHFFFAOYSA-N |
| SMILES | C1(CO)=CC(C)=CC(CO)=C1O |
| NIST | A1,a3-mesityllenediol, 2-hydroxy-(91-04-3) |
| EPA | 1,3-Benzenedimethanol, 2-hydroxy-5-methyl- (91-04-3) |
화학적 성질
brown crystalline powder
안전 및 규제
| GHS 분류 | This chemical does not meet GHS hazard criteria for 2.1% (1 of 47) of reports.WarningH315 (97.9%): 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 47 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| 규제 정보 | Chemical: 1,3-Benzenedimethanol, 2-hydroxy-5-methyl- |
| Hazard Classes and Categories | Skin Irrit. 2 (97.9%) |
| 수질 위해 등급(WGK) | 3 |
| TSCA 등재 상태 | TSCA listed |
| RTECS 번호 | CZ6440000 |
| 관세 코드 | 29072990 |
| 위험 문구(R) | 36/37/38 |
| 위험 표시 | Xi |
| 안전 문구(S) | 26-37/39 |
| 기존화학 물질 | KE-05-0216 |
| 위험 참고 사항 | Irritant |
| 위험 등급 | Eye Irrit. 2Skin Irrit. 2STOT SE 3 |
| 저장 분류 | 11 - Combustible Solids |
용도
용도
2,6-Bis(hydroxymethyl)-p-cresol was used as a bridging ligand in binuclear oxovanadium(V) compound, which on exposure to white light and aerial oxygen forms an oligomeric compound.
제조 및 합성 방법
제조 방법
The synthesis method for 2,6-Bis(hydroxymethyl)-p-cresol is as follows:Aqueous formaldehyde (21.5 g, 37%) is added to a solution of p-cresol (10.8 g, 0.1 mol) and NaOH (5.0 g) in HO (20 mL).The mixture is stirred at room temperature for 24 hours.The mixture is filtered and washed with saturated aqueous NaCl (100 mL).The resulting salt is dissolved in water (400 mL) and neutralized with acetic acid.Pale pink crystals are obtained and filtered.The crystals are washed with H2O and dissolved in hot ethyl acetate (40 mL).The solution is dried over Na2SO4 and filtered while still hot.The solution is concentrated to 27 mL and recrystallized overnight.The product crystals are filtered and washed with cold ethyl acetate.The crystals are air dried.