Huagongshe화공사 화학 정보 인쇄 보고서 · 연구 참고용
벤질아미노에탄올
2-벤질아미노에탄올 · 벤질아미노에탄올 · Benzylethanolamine · 2-BENZYLAMINOETHANOL · NBEA · 2-(Phenylmethyl)amino-ethanol · NBZEA · BCL8B
식별자 및 물리적 특성
| CAS No. | 104-63-2 |
|---|---|
| 분자식 | C9H13NO |
| 평균 분자량 | 151.21 g/mol |
| 단동위원소 질량 | 151.09971404 g/mol |
| SMILES | OCCNCc1ccccc1 |
| InChIKey | XNIOWJUQPMKCIJ-UHFFFAOYSA-N |
| PubChem CID | 4348 |
| ChEMBL | CHEMBL119890 |
| ChEBI | CHEBI:194998 |
| EC No. | 203-221-2 |
| DTXSID | DTXSID1044356 |
| 현지명 | 벤질아미노에탄올 |
화학 및 물리적 성질
| XLogP | 0.8 |
|---|---|
| 극성 표면적 | 32.3 |
| 수소 결합 공여자 수 | 2 |
| 수소 결합 수용자 수 | 2 |
| 회전 가능 결합 수 | 4 |
| 무거운 원자 수 | 11 |
| 형식 전하 | 0 |
| 복잡도 | 89.6 |
| 물질 분류 | Nitrogen Compounds -> Ethanolamines |
| 증기압 | 0.000372 [mmHg] |
| Physical Description | Colorless liquid[Alfa Aesar MSDS] |
| Collision Cross Section | 134.9 Ų [M+H]+ [CCS Type: DTBuffer gas: N2Ionization: ESI+Dataset: TOXCASTSource Identifier: DTXSID1044356] |
| 녹는점 | -30℃ |
| 끓는 점 | 153-156 °C12 mm Hg(lit.) |
| 밀도 | 1.065 g/mL at 25 °C(lit.) |
| 굴절률 | n20/D 1.543(lit.) |
| 인화점 | >230 °F |
| 저장 조건 | Keep in dark place,Sealed in dry,Room Temperature |
| 용해도 | 162g/l(계산) |
| 물리적 상태 | 액체 |
| pKa(산도 계수) | 14.59±0.10(Predicted) |
| 색상 | 무색투명~연황색 |
| 용해도 | 혼용 가능 |
| BRN | 775164 |
| InChI | 1S/C9H13NO/c11-7-6-10-8-9-4-2-1-3-5-9/h1-5,10-11H,6-8H2 |
| InChIKey | XNIOWJUQPMKCIJ-UHFFFAOYSA-N |
| SMILES | OCCNCc1ccccc1 |
| NIST | Ethanol, 2-[(phenylmethyl)amino]-(104-63-2) |
| EPA | Ethanol, 2-[(phenylmethyl)amino]- (104-63-2) |
화학적 성질
clear colorless to light yellow liquid
안전 및 규제
| GHS 분류 | DangerH314 (42.9%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]P260, P264, P264+P265, P280, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P351+P338, P305+P354+P338, P316, P321, P332+P317, P337+P317, P362+P364, P363, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 14 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| 규제 정보 | Chemical: Ethanol, 2-[(phenylmethyl)amino]-Status: Active Update: 18-09-2019 https://echa.europa.eu/registration-dossier/-/registered-dossier/20031Ethanol, 2-(phenylmethyl)amino-: Does not have an individual approval but may be used under an appropriate group standard |
| 유해성 요약 | A skin and strong eye irritant[Alfa Aesar MSDS] See Ethanolamine. |
| Hazard Classes and Categories | Skin Corr. 1A (42.9%) |
| 수질 위해 등급(WGK) | 3 |
| TSCA 등재 상태 | TSCA listed |
| 관세 코드 | 29221980 |
| 위험 문구(R) | 36/37/38 |
| 위험 표시 | Xi |
| 안전 문구(S) | 23-24/25 |
| 위험 등급 | Eye Irrit. 2Skin Irrit. 2 |
| 저장 분류 | 10 - Combustible liquids |
용도
용도
Has Pharmaceutical applications. N-Benzylethanolamine is used in the synthesis of imidazoles as potent calcitonin (CGRP) antagonists. Also it aids in the preparation of benzofused hydroxamix acids, as useful fragments for the synthesis of histone deacetylase inhibitors.