Huagongshe화공사 화학 정보 인쇄 보고서 · 연구 참고용
2,4-비스(알파,알파-다이메틸벤질)페놀
2,4-비스(알파,알파-다이메틸벤질)페놀 · 2,4-bis(2-phenylpropan-2-yl)phenol · 2,4-bis(1-methyl-1-phenylethyl)phenol · 2,4-Bis( · 2,4-dibutanol · 2,4 DI-CUMYLPHENOL · 2,4-Bis(α,α-dimethyL · 2,4-DI-ALPHA-CUMYLPHENOL
식별자 및 물리적 특성
| CAS No. | 2772-45-4 |
|---|---|
| 분자식 | C24H26O |
| 평균 분자량 | 330.5 g/mol |
| 단동위원소 질량 | 330.19836545 g/mol |
| SMILES | CC(C)(c1ccccc1)c1ccc(O)c(C(C)(C)c2ccccc2)c1 |
| InChIKey | FMUYQRFTLHAARI-UHFFFAOYSA-N |
| PubChem CID | 76013 |
| ChEMBL | CHEMBL3183863 |
| EC No. | 220-466-0 |
| DTXSID | DTXSID7029241 |
| 현지명 | 2,4-비스(알파,알파-다이메틸벤질)페놀 |
화학 및 물리적 성질
| XLogP | 7.2 |
|---|---|
| 극성 표면적 | 20.2 |
| 수소 결합 공여자 수 | 1 |
| 수소 결합 수용자 수 | 1 |
| 회전 가능 결합 수 | 4 |
| 무거운 원자 수 | 25 |
| 형식 전하 | 0 |
| 복잡도 | 412 |
| 물질 분류 | UV filter |
| Endocrine Disruptors | Potential endocrine disrupting compound |
| Physical Description | Other SolidLiquid |
| Collision Cross Section | 171.9 Ų [M+H]+ [CCS Type: DTBuffer gas: N2Ionization: ESI+Dataset: TOXCASTSource Identifier: DTXSID7029241] |
| 녹는점 | 63-65 °C(lit.) |
| 끓는 점 | 206 °C15 mm Hg(lit.) |
| 밀도 | 1.063 |
| 굴절률 | 1.6380 (estimate) |
| 저장 조건 | Sealed in dry,Room Temperature |
| 용해도 | 메탄올에 용해됨 |
| 물리적 상태 | powder to crystal |
| pKa(산도 계수) | 10.71±0.10(Predicted) |
| 색상 | 흰색에서 밝은 노란색 |
| InChI | InChI=1S/C24H26O/c1-23(2,18-11-7-5-8-12-18)20-15-16-22(25)21(17-20)24(3,4)19-13-9-6-10-14-19/h5-17,25H,1-4H3 |
| InChIKey | FMUYQRFTLHAARI-UHFFFAOYSA-N |
| SMILES | C1(O)=CC=C(C(C)(C2=CC=CC=C2)C)C=C1C(C)(C1=CC=CC=C1)C |
| EPA | 2,4-Bis(1-methyl-1-phenylethyl)phenol (2772-45-4) |
안전 및 규제
| GHS 분류 | This chemical does not meet GHS hazard criteria for 2.4% (1 of 42) of reports.WarningH319 (95.2%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]P264+P265, P273, P280, P305+P351+P338, P337+P317, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 42 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| 규제 정보 | Phenol, 2,4-bis(1-methyl-1-phenylethyl)- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Phenol, 2,4-bis(1-methyl-1-phenylethyl)- are required to report information about their production and use of this chemical to the EPA under the Toxic Substances Control Act (TSCA). (40 eCFR Part 711)Status: Active Update: 08-04-2016 https://echa.europa.eu/registration-dossier/-/registered-dossier/17219Phenol, 2,4-bis(1-methyl-1-phenylethyl)-: Does not have an individual approval but may be used under an appropriate group standard |
| Hazard Classes and Categories | Eye Irrit. 2 (95.2%) |
| 수질 위해 등급(WGK) | 3 |
| TSCA 등재 상태 | TSCA listed |
| 관세 코드 | 2907.19.8000 |
| 위험 문구(R) | 26-27-36/39-36 |
| 위험 표시 | Xi |
| 안전 문구(S) | 26-27-28-36/39 |
| 기존화학 물질 | 2004-3-2610 |
| 위험 등급 | Aquatic Acute 1Aquatic Chronic 1Eye Irrit. 2 |
| 저장 분류 | 11 - Combustible Solids |
용도
용도
UV Stabilizer and Antioxidant Intermediate
일반 설명
2,4-Bis(α,α-dimethylbenzyl)phenol is reported to possess antihistaminic activity. Structure of 2,4-bis(α,α-dimethylbenzyl)phenol is reported to have a torsion angle of 129.95(13)° for the C-C bond that connects the benzyl carbon to the phenol ring ortho to the OH group.