CAS 102-97-6 Isopropylbenzylamine (HCID 66024)

名称と識別子

優先名称: Isopropylbenzylamine
IUPAC: N-benzylpropan-2-amine
現地名: N-イソプロピルベンジルアミン
英語名: N-Isopropylbenzylamine
分子式: C10H15N
分子量: 149.23

名称と別名

N-Isopropylbenzylamine102-97-6N-BenzylisopropylamineIsopropylbenzylamineN-Benzyl-N-isopropylamineBenzenemethanamine, N-(1-methylethyl)-BenzylisopropylamineBenzylamine, N-isopropyl-67SYC92FNSDTXSID8059265NSC-60295RefChem:792241

名称をさらに表示

N-イソプロピルベンジルアミンN-(1-メチルエチル)ベンゼンメタンアミンイソプロピルベンジルアミンベンジルイソプロピルアミンN-イソプロピルフェニルメタンアミンN-イソプロピルベンゼンメタンアミンN-ベンジルイソプロピルアミンN-ベンジル-N-イソプロピルアミンベンジル(プロパン-2-イル)アミンN-Isopropylbenzylamine CrystalAURORA KA-7714n-(1-methylethyl)-benzenemethanaminN-(1-Methylethyl)-benzeneMethanaMine hydrochloride

DTXCID1032694203-067-6N-benzylpropan-2-amineMFCD00008863N-isopropyl-N-benzylamine(methylethyl)benzylamineN-(1-METHYLETHYL)BENZENEMETHANAMINEN-(1-Methylethyl)-benzenemethanamine

データベース識別子

CAS: 102-97-6
PubChem CID: 66024
DTXSID: DTXSID8059265
ChEMBL: CHEMBL3229275
UNII: 67SYC92FNS
EC Number: 203-067-6
Nikkaji: J149.906H

物性

構造計算による物性

XLogP: 2.3
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: 11
形式電荷: 0
複雑度: 93

実験および物理化学的性質

Ionization Efficiency · 6 件

Positive

4.77

2.7

Agilent XCT

Electrospray ionization

formic acid (5.3nM)

Kovats Retention Index1149.7

物理化学的性質

融点: 143 °C · 143°C (estimate)
沸点: 200 °C · 200 °C(lit.)
比重(密度): 0.892 g/mL · 0.892 g/mL at 25 °C(lit.)
屈折率: 20 · n20/D 1.502(lit.)
闪点: 190 °F · 190 °F
貯蔵温度: 30 °C · Store below +30°C.
溶解性: クロロホルム（微量）、酢酸エチル（微量）、メタノール（微量）
酸解離定数(Pka): 9.77 · 9.77±0.19(Predicted)
外見: 油
色: 無色
BRN: 2638437 · 2638437
InChI: 1S/C10H15N/c1-9(2)11-8-10-6-4-3-5-7-10/h3-7,9,11H,8H2,1-2H3
InChIKey: LYBKPDDZTNUNNM-UHFFFAOYSA-N
SMILES: CC(C)NCc1ccccc1
CAS データベース: 102 · 102-97-6(CAS DataBase Reference)
NISTの化学物質情報: Benzenemethanamine, N-(1-methylethyl)-(102-97-6)
EPAの化学物質情報: Benzenemethanamine, N-(1-methylethyl)- (102-97-6)

化学的性質

化学的特性CLEAR VERY SLIGHTLY YELLOW TO YELLOW LIQUID

安全と法規制

GHS分類

GHS Classification · 6 件

This chemical does not meet GHS hazard criteria for 2% (1 of 49) of reports.

Warning

H315 (98%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (95.9%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (93.9%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory 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 49 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Reported as not meeting GHS hazard criteria per 1 of 49 reports by companies.；There are 6 notifications provided by 48 of 49 reports by companies with hazard statement code(s).；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.

危険有害性情報

Regulatory InformationStatus: Active Update: 16-12-2022 https://echa.europa.eu/registration-dossier/-/registered-dossier/34344

Hazard Classes and CategoriesSkin Irrit. 2 (98%)；Eye Irrit. 2 (95.9%)；STOT SE 3 (93.9%)

法規制情報

Regulatory InformationStatus: Active Update: 16-12-2022 https://echa.europa.eu/registration-dossier/-/registered-dossier/34344

安全データ

wgk: 3
tsca: TSCA listed
ridadr: 2735
hs_code: 29214980
risk_code: 36/37/38
消防法: 危-4-3-III
hazard_code: Xi
safety_code: 26-36
hazard_class: 8
packing_group: III
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
ストレージクラス: 10 - Combustible liquids

化学と産業

用途と製造

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

応用分野 · 2 件

使用N-Isopropylbenzylamine, can be used as an intermediate in the synthesis of pharmaceutical compounds,and as a precursor to the manufacture of some drugs. Due to it’s similarity in appearance and physical properties to methamphetamine, it has been recently come under consideration of DEA.

一般的な説明N-isopropylbenzylamine is a structural isomer of methamphetamine, is one of the most common adulterants. It forms amine adducts with magnesocene at ambient temperature in toluene.

調製方法

製造方法N-benzylisopropylamine is synthesized by the reduction reaction of N-isopropylbenzamide or prepared from benzylamine and acetone by reductive amination reaction.