Benzylethanolamine (HCID 4348)

概要

N-Benzylethanolamine is an aromatic amine.

名称と識別子

優先名称: Benzylethanolamine
IUPAC: 2-(benzylamino)ethanol
現地名: N-ベンジルエタノールアミン
英語名: N-Benzylethanolamine
分子式: C9H13NO
分子量: 151.21

名称と別名

N-Benzylethanolamine2-(Benzylamino)ethanol104-63-2BenzylaminoethanolBenzylethanolamineEthanol, 2-[(phenylmethyl)amino]-N-BenzylaminoethanolEthanol, 2-(benzylamino)-Benzyl ethanolamineDTXSID104435648121MS9JMEthanol, 2-((phenylmethyl)amino)-

名称をさらに表示

N-ベンジルエタノールアミンN-(2-ヒドロキシエチル)ベンゼンメタンアミンN-ベンジル-N-(2-ヒドロキシエチル)アミン2-(ベンジルアミノ)エタノール2-(ベンジルアミノ)エタン-1-オールN-(2-ヒドロキシエチル)ベンジルアミン2-ベンジルアミノエタノール2-[(フェニルメチル)アミノ]エタノールN‐ベンジルエタノールアミンNBEA2-(Phenylmethyl)amino-ethanolNBZEABCL8BLYST2KIAA1544TIMTEC-BB SBB004062

NSC-60267NSC-11271NSC-177008DTXCID9024356RefChem:829234203-221-22-Benzylaminoethanol2-(Benzylamino)Ethan-1-Ol

データベース識別子

CAS: 104-63-2
PubChem CID: 4348
DTXSID: DTXSID1044356
ChEMBL: CHEMBL119890
ChEBI: CHEBI:194998
UNII: 48121MS9JM
EC Number: 203-221-2
Nikkaji: J149.805C

物性

構造計算による物性

XLogP: 0.8
極性表面積: 32.3 Å²
水素結合供与体数: 2
水素結合受容体数: 2
回転可能結合数: 4
重原子数: 11
形式電荷: 0
複雑度: 89.6

実験および物理化学的性質

Chemical ClassesNitrogen Compounds -> Ethanolamines

Vapor Pressure0.000372 [mmHg]

Physical DescriptionColorless liquid; [Alfa Aesar MSDS]

Collision Cross Section134.9 Å² [M+H]+ [CCS Type: DT; Buffer gas: N2; Ionization: ESI+; Dataset: TOXCAST; Source Identifier: DTXSID1044356]

物理化学的性質

融点: -30 ℃ · -30℃
沸点: 153 · 153-156 °C12 mm Hg(lit.)
比重(密度): 1.065 g/mL · 1.065 g/mL at 25 °C(lit.)
屈折率: 20 · n20/D 1.543(lit.)
闪点: 230 °F · >230 °F
貯蔵温度: Keep in dark place,Sealed in dry,Room Temperature
溶解性: 162 g/l · 162g/l（計算値）
外見: 液体
酸解離定数(Pka): 14.59 · 14.59±0.10(Predicted)
色: 無色透明～薄黄色
水溶解度: 混和性
BRN: 775164 · 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
CAS データベース: 104 · 104-63-2(CAS DataBase Reference)
NISTの化学物質情報: 2 · Ethanol, 2-[(phenylmethyl)amino]-(104-63-2)
EPAの化学物質情報: 2 · Ethanol, 2-[(phenylmethyl)amino]- (104-63-2)

化学的性質

化学的特性clear colorless to light yellow liquid

安全と法規制

GHS分類

GHS Classification · 4 件

Danger

H314 (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.

危険有害性情報

Regulatory Information · 3 件

Chemical: Ethanol, 2-[(phenylmethyl)amino]-

Status: Active Update: 18-09-2019 https://echa.europa.eu/registration-dossier/-/registered-dossier/20031

Ethanol, 2-(phenylmethyl)amino-: Does not have an individual approval but may be used under an appropriate group standard

Hazards SummaryA skin and strong eye irritant; [Alfa Aesar MSDS] See Ethanolamine.

Hazard Classes and CategoriesSkin Corr. 1A (42.9%)

安全データ

wgk: 3
tsca: TSCA listed
hs_code: 29221980
risk_code: 36/37/38
化審法: (3)-314
消防法: 危-4-3-III
hazard_code: Xi
safety_code: 23-24/25
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2
ストレージクラス: 10 - Combustible liquids

化学と産業

用途と製造

General Manufacturing InformationEthanol, 2-[(phenylmethyl)amino]-: ACTIVE

応用分野 · 1 件

使用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.