N-(1,1-Dimethylethyl)benzenemethanamine (HCID 76908)

概要

structure in first source

名称と識別子

優先名称: N-(1,1-Dimethylethyl)benzenemethanamine
IUPAC: N-benzyl-2-methylpropan-2-amine
現地名: N-tert-ブチルベンジルアミン
英語名: N-(tert-Butyl)benzylamine
分子式: C11H17N
分子量: 163.26

名称と別名

3378-72-1Benzenemethanamine, N-(1,1-dimethylethyl)-N-(1,1-dimethylethyl)benzenemethanamineN-(1,1-Dimethylethyl)benzylamineQMD9L6C8U3DTXSID2063002N-(tert-Butyl)benzenemethanamineNBTBA cpdRefChem:823305DTXCID1038747222-179-6N-benzylidene-tert-butylamine

名称をさらに表示

N-tert-ブチルベンジルアミンN-tert-ブチル-N-ベンジルアミンベンジルtert-ブチルアミンα-tert-ブチルベンジルアミンtert-ブチルベンジルアミンベンジル(tert-ブチル)アミンN-ベンジル-tert-ブチルアミンN-tert-ブチルベンゼンメタンアミンN-(tert-ブチル)ベンジルアミンN-(1,1-ジメチルエチル)ベンゼンメタンアミンN-ベンジル-2-メチルプロパン-2-アミンN-ベンジル-tert-ブチルアミン, 96%N-ベンジルイソブチルアミンN-イソブチルベンゼンメタンアミンベンジル(2-メチルプロピル)アミン(tert-ブチル)ベンジルアミンtert-ブチル(ベンジル)アミン1-[(tert-ブチルアミノ)メチル]ベンゼンベンジルイソブチルアミンAI3-23247AKOS BC-1243N-BenzylisobutylamineN-BENZYL-T-BUTYLAMINEElobixibat Impurity 5TERT-BUTYL-BENZYLAMINEbenzyl-tert-butyl-amine

N-(tert-Butyl)benzylamineN-benzyl-2-methylpropan-2-amineN-Benzyl-tert-butylamineN-tert-ButylbenzylamineBenzyl(tert-butyl)aminetert-ButylbenzylamineN-t-ButylbenzylamineMFCD00008798

データベース識別子

CAS: 3378-72-1
PubChem CID: 76908
DTXSID: DTXSID2063002
ChEMBL: CHEMBL5430961
UNII: QMD9L6C8U3
EC Number: 222-179-6
Nikkaji: J150.015E

物性

構造計算による物性

XLogP: 2.5
極性表面積: 12 Å²
水素結合供与体数: 1
水素結合受容体数: 1
回転可能結合数: 3
重原子数: 12
形式電荷: 0
複雑度: 117

実験および物理化学的性質

SpringerMaterials PropertiesOptical coefficient

物理化学的性質

融点: -25 °C · -25 °C
沸点: 80 °C5 · 80 °C5 mm Hg(lit.)
比重(密度): 0.881 g/mL · 0.881 g/mL at 25 °C(lit.)
蒸気圧: 12.1 Pa · 12.1Pa at 25℃
屈折率: 20 · n20/D 1.497(lit.)
闪点: 176 °F · 176 °F
貯蔵温度: 30 °C · Store below +30°C.
溶解性: 2 g/リットル · 2g/リットル
酸解離定数(Pka): 9.77 · 9.77±0.29(Predicted)
外見: 油
色: 無色
水溶解度: 2 g/L · 2g/L（20℃）
BRN: 507464 · 507464
Dielectric constant: 3.24 · 3.2400000000000002
InChI: 1S/C11H17N/c1-11(2,3)12-9-10-7-5-4-6-8-10/h4-8,12H,9H2,1-3H3/p+1
InChIKey: DLSOILHAKCBARI-UHFFFAOYSA-N
SMILES: [N+H2](C(C)(C)C)Cc1ccccc1
LogP: 2.9 at · 2.9 at 25℃
CAS データベース: 3378 · 3378-72-1(CAS DataBase Reference)
NISTの化学物質情報: Benzenemethanamine, N-(1,1-dimethylethyl)-(3378-72-1)
EPAの化学物質情報: Benzenemethanamine, N-(1,1-dimethylethyl)- (3378-72-1)

化学的性質

化学的特性CLEAR COLOURLESS TO PALE YELLOW LIQUID

安全と法規制

GHS分類

GHS Classification · 5 件

This chemical does not meet GHS hazard criteria for 4% (1 of 25) of reports.

Danger

H226 (16%): Flammable liquid and vapor [Warning Flammable liquids]

P210, P233, P240, P241, P242, P243, P260, P264, P270, P280, P301+P317, P301+P330+P331, P302+P361+P354, P303+P361+P353, P304+P340, P305+P354+P338, P316, P321, P330, P363, P370+P378, P403+P235, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 25 reports by companies from 12 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

危険有害性情報

Regulatory Information · 2 件

Status: Active Update: 11-12-2019 https://echa.europa.eu/registration-dossier/-/registered-dossier/22706

Benzenemethanamine, N-(1,1-dimethylethyl)-: Does not have an individual approval but may be used under an appropriate group standard

Hazard Classes and CategoriesFlam. Liq. 3 (16%)

安全データ

wgk: 3
tsca: TSCA listed
ridadr: 2735
hs_code: 29214980
risk_code: 34-22-36/37/38
消防法: 危-4-3-III
hazard_code: C,Xi
safety_code: 23-24/25-36-26-45-36/37/39
hazard_class: 8
packing_group: III
Hazard Classifications: Acute Tox. 4 OralEye Dam. 1Skin Corr. 1B
ストレージクラス: 8A - Combustible, corrosive hazardous materials

化学と産業

用途と製造

General Manufacturing InformationBenzenemethanamine, N-(1,1-dimethylethyl)-: ACTIVE

応用分野

使用N-Benzyl-tert-butylamine, is used as a protected amine. It aids in the oxidation to the corresponding hydroxylamine and nitrone.

調製方法 · 1 件

純化方法Dissolve the amine in Et2O, dry it over KOH pellets, filter and fractionate it in a N2 atmosphere to avoid reaction with CO2 from the air. The hydrochloride has m 245-246o(dec) (from MeOH/Me2CO) and the perchlorate has m 200-201o. [Freidfelder et al. J Am Chem Soc 80 4320 1958, Beilstein 12 IV 2166.]