Huagongshe화공사 화학 정보 인쇄 보고서 · 연구 참고용
부틸메타크실렌
5-tert-뷰틸-m-자일렌 · 부틸메타크실렌 · 5-TERT-부틸-M-자일렌 · 5-TERT-BUTYL-M-XYLENE · 4-tert-Butyl-2,6-dimethylbenzene · 1-(1,1-Dimethylethyl)-3,5-dimethylbenzene · Lowinox TBMX · 5-butyl-xylene
식별자 및 물리적 특성
| CAS No. | 98-19-1 |
|---|---|
| 분자식 | C12H18 |
| 평균 분자량 | 162.27 g/mol |
| 단동위원소 질량 | 162.14085057 g/mol |
| SMILES | Cc1cc(C)cc(C(C)(C)C)c1 |
| InChIKey | FZSPYHREEHYLCB-UHFFFAOYSA-N |
| PubChem CID | 7378 |
| EC No. | 202-647-6 |
| DTXSID | DTXSID2052659 |
| 현지명 | 부틸메타크실렌 |
화학 및 물리적 성질
| XLogP | 4.3 |
|---|---|
| 극성 표면적 | 0 |
| 수소 결합 공여자 수 | 0 |
| 수소 결합 수용자 수 | 0 |
| 회전 가능 결합 수 | 1 |
| 무거운 원자 수 | 12 |
| 형식 전하 | 0 |
| 복잡도 | 131 |
| Kovats Retention Index | 1163.611641165.21169.6115211511146.85116011401391.41430.81385 |
| 녹는점 | -18 °C |
| 끓는 점 | 205-206 °C(lit.) |
| 밀도 | 0.867 g/mL at 25 °C(lit.) |
| 증기압 | 0.4 hPa (20 °C) |
| 굴절률 | n20/D 1.495(lit.) |
| 인화점 | 162 °F |
| 저장 조건 | Store below +30°C. |
| 물리적 상태 | 투명한 액체 |
| 색상 | 무색 내지 거의 무색 |
| pH | 7 (H2O, 20℃) |
| BRN | 1853314 |
| 헨리 상수 | 5.8×10-4 mol/(m3Pa) at 25℃, Zhang et al. (2010) |
| InChI | InChI=1S/C12H18/c1-9-6-10(2)8-11(7-9)12(3,4)5/h6-8H,1-5H3 |
| InChIKey | FZSPYHREEHYLCB-UHFFFAOYSA-N |
| SMILES | C1(C(C)(C)C)=CC(C)=CC(C)=C1 |
| EPA | 5-tert-Butyl-m-xylene (98-19-1) |
화학적 성질
clear colourless to slightly yellow liquid
안전 및 규제
| GHS 분류 | WarningH315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]H335 (95.7%): 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 46 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.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: Benzene, 1-(1,1-dimethylethyl)-3,5-dimethyl-Status: Active Update: 23-03-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/235471,3-Dimethyl-5-tert-butylbenzene: Does not have an individual approval but may be used under an appropriate group standard |
| Hazard Classes and Categories | Skin Irrit. 2 (100%)Eye Irrit. 2 (100%)STOT SE 3 (95.7%) |
| 수질 위해 등급(WGK) | 3 |
| TSCA 등재 상태 | TSCA listed |
| RTECS 번호 | ZE3900000 |
| 관세 코드 | 2902 90 00 |
| 위험 문구(R) | 36/37/38 |
| 위험 표시 | Xi |
| 안전 문구(S) | 26-36 |
| 자연 발화 온도 | 560 °C DIN 51794 |
| 저장 분류 | 10 - Combustible liquids |
용도
용도
1-tert-Butyl-3,5-dimethylbenzene has been used in the synthesis of bulky, multi-alkylated diaryl disulfides such as bis(4-tert-butyl-2,6-dimethylphenyl) disulfide and bis(2,4,6-triisopropylphenyl) disulfide.
일반 설명
1-tert-Butyl-3,5-dimethylbenzene participates in the cascade diarylation of N-phenylacetamides with non-prefunctionalized arenes.