2,4,6-트리메틸페닐이소시아네이트
2,4,6-트리메틸페닐이소시아네이트 · Mesityl isocyanate · 2,4,6-TRIMETHYLPHENYL ISOCYANATE · 2,4,6-Trimethylphenyl isocyanate 99% · Benzene, 2-isocyanato-1,3,5-trimethyl-
식별자 및 물리적 특성
| CAS No. | 2958-62-5 |
|---|---|
| 분자식 | C10H11NO |
| 평균 분자량 | 161.2 g/mol |
| 단동위원소 질량 | 161.08406397 g/mol |
| SMILES | Cc1cc(C)c(N=C=O)c(C)c1 |
| InChIKey | HJHZRZFONUPQAA-UHFFFAOYSA-N |
| PubChem CID | 595239 |
| EC No. | 626-284-1 |
| DTXSID | DTXSID00344234 |
| 현지명 | 2,4,6-트리메틸페닐이소시아네이트 |
화학 및 물리적 성질
| XLogP | 3.8 |
|---|---|
| 극성 표면적 | 29.4 |
| 수소 결합 공여자 수 | 0 |
| 수소 결합 수용자 수 | 2 |
| 회전 가능 결합 수 | 1 |
| 무거운 원자 수 | 12 |
| 형식 전하 | 0 |
| 복잡도 | 184 |
| 녹는점 | 44-48 °C(lit.) |
| 끓는 점 | 218-220°C |
| 인화점 | 220 °F |
| 저장 조건 | 2-8°C |
| 용해도 | 물에서 가수분해됩니다. |
| BRN | 2085601 |
| InChI | 1S/C10H11NO/c1-7-4-8(2)10(11-6-12)9(3)5-7/h4-5H,1-3H3 |
| InChIKey | HJHZRZFONUPQAA-UHFFFAOYSA-N |
| SMILES | Cc1cc(C)c(N=C=O)c(C)c1 |
안전 및 규제
| GHS 분류 | DangerH302 (90.7%): Harmful if swallowed [Warning Acute toxicity, oral]P233, P260, P264, P264+P265, P270, P271, P280, P284, P301+P317, P304+P340, P305+P354+P338, P317, P330, P342+P316, P403, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 43 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Hazard Classes and Categories | Acute Tox. 4 (90.7%) |
| 수질 위해 등급(WGK) | 3 |
| 운송 번호(UN) | 2811 |
| 관세 코드 | 29291090 |
| 위험 문구(R) | 22-36-42-36/37/38-23/25 |
| 위험 표시 | Xn |
| 안전 문구(S) | 26-60-45-36/37-22-20-9-4 |
| 포장분류 | II |
| 위험 등급 | 6.1Acute Tox. 4 OralEye Dam. 1Resp. Sens. 1Skin Sens. 1 |
| 저장 분류 | 11 - Combustible Solids |
용도
용도
2,4,6-Trimethylphenyl isocyanate is used as an organic chemical synthesis intermediate.
제조 및 합성 방법
제조 방법
A solution of Boc2O (619 mg, 2.84 mmol) in acetonitrile (2 mL) was treated successively with a solution of 4-dimethylaminopyridine (33 mg, 0.27 mmol) in acetonitrile (2 mL) and a solution of 348 (365 mg, 2.7 mmol) in acetonitrile (2 mL). The reaction mixture was stirred vigorously for 10 min. After the addition of concentrated sulfuric acid in acetonitrile (40% solution, ρ= 1:03 g cm-3, 0.47 mL), the resulting mixture was stirred for 5 min. Water (0.47 mL) was then added, and the mixture was stirred for a further 5 min. The reaction mixture was then poured into an equal volume of water. The solution was extracted three times with hexane, and the combined hexane layers were dried over magnesium sulfate. Removal of the solvent in vacuo afforded mesityl isocyanate 349 (420 mg, 97%) as colorless crystals; mp 42 °C.