CAS 22038-86-4 (R)-1-(4-Methoxyphenyl)ethylamine (HCID 641449)

基本情報

CAS: 22038-86-4
標準SMILES: COc1ccc([C@@H](C)N)cc1
InChIKey: JTDGKQNNPKXKII-SSDOTTSWSA-N
分子式: C9H13NO
平均分子量: 151.21 g/mol
単同位体質量: 151.09971404

名称と識別子

優先名称: (R)-1-(4-Methoxyphenyl)ethylamine
IUPAC: (1R)-1-(4-methoxyphenyl)ethanamine
現地名: (R)-(+)-1-(4-メトキシフェニル)エチルアミン
英語名: (R)-(+)-1-(4-Methoxyphenyl)ethylamine
分子式: C9H13NO
分子量: 151.21

名称と別名

(R)-1-(4-Methoxyphenyl)ethylamineRefChem:407109(+)-1-(4-methoxyphenyl)ethylamine606-907-322038-86-4(R)-(+)-1-(4-Methoxyphenyl)ethylamine(1R)-1-(4-methoxyphenyl)ethanamine(R)-1-(4-methoxyphenyl)ethanamineMFCD00671659(R)-1-(4-methoxyphenyl)ethan-1-amine(R)-(+)-4-Methoxy-alpha-methylbenzylamine(1R)-1-(4-methoxyphenyl)ethan-1-amine

名称をさらに表示

(R)-(+)-1-(4-メトキシフェニル)エチルアミン(αR)-α-メチル-4-メトキシベンゼンメタンアミン(R)-4-メトキシ-α-メチルベンジルアミン(R)-α-メチル-4-メトキシベンゼンメタンアミン[R,(+)]-p-メトキシ-α-メチルベンジルアミン(R)-1-(4-メトキシフェニル)エタンアミン(1R)-1-(4-メトキシフェニル)エタンアミン(R)-(+)-4-メトキシ-α-メチルベンジルアミン[(R)-1-(4-メトキシフェニル)エチル]アミン[(R)-α-メチル-4-メトキシベンジル]アミン(R)-1-(4-メトキシフェニル)エチルアミン(1R)-1-(4-メトキシフェニル)エタン-1-アミン(αR)-4-メトキシ-α-メチルベンゼンメタンアミン(R)-(+)-4-Methoxy-(R)-p-MethoxyphenylethylamineR - the Methoxy phenethylaMineR(+)-1-(4-Methoxyphenyl)Ethyla(R)-p-Methoxy-ethylbenzylamine(1R)-1-(4-Methoxyphenyl)ethaneamine

(1R)-1-(4-methoxyphenyl)ethylamine(r)-(+)-1-(4-methoxy-phenyl)-ethylamines-(-)-1-(4-methoxyphenyl)ethylamine(R)-(+)-4-Methoxy-A-methylbenzylaminer-(+)-1-(4-methoxyphenyl)ethylamineR(+)-1-(4-methoxyphenyl)ethylamine(R)-1-(4-Methoxy-phenyl)-ethylamineSCHEMBL57137

データベース識別子

CAS: 22038-86-4
PubChem CID: 641449
DTXSID: DTXSID90348903
UNII: 6888C236S9
EC Number: 606-907-3
Nikkaji: J57.087G

物性

構造計算による物性

XLogP: 1.6
極性表面積: 35.3 Å²
水素結合供与体数: 1
水素結合受容体数: 2
回転可能結合数: 2
重原子数: 11
形式電荷: 0
複雑度: 108

物理化学的性質

融点: -20 °C · <-20°C
沸点: 65 °C · 65°C 0,4mm
比旋光度: 32 · 32 º (neat)
比重(密度): 1.024 g/mL · 1.024 g/mL at 20 °C(lit.)
屈折率: 20 · n20/D 1.533
闪点: 65 °C/0.38mm · 65°C/0.38mm
貯蔵温度: 2 · under inert gas (nitrogen or Argon) at 2–8 °C
酸解離定数(Pka): 9.29 · 9.29±0.10(Predicted)
外見: liquid
水溶解度: 水に溶けます (10g/L)。
BRN: 2413029 · 2413029
InChI: InChI=1/C9H13NO/c1-7(10)8-3-5-9(11-2)6-4-8/h3-7H,10H2,1-2H3/t7-/s3
InChIKey: JTDGKQNNPKXKII-SSDOTTSWSA-N
SMILES: [C@@H](C1C=CC(OC)=CC=1)(N)C |&1:0,r|
CAS データベース: 22038 · 22038-86-4(CAS DataBase Reference)

化学的性質

化学的特性Colorless liquid

安全と法規制

GHS分類

GHS Classification · 5 件

Danger

H302 (99.3%): Harmful if swallowed [Warning Acute toxicity, oral]；H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]；H317 (71.5%): May cause an allergic skin reaction [Warning Sensitization, Skin]；H318 (71.5%): Causes serious eye damage [Danger Serious eye damage/eye irritation]；H412 (71.5%): Harmful to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard]

P260, P261, P264, P264+P265, P270, P272, P273, P280, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P321, P330, P333+P317, P362+P364, P363, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 151 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；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: 22-10-2012 https://echa.europa.eu/registration-dossier/-/registered-dossier/12055

Hazard Classes and CategoriesAcute Tox. 4 (99.3%)；Skin Corr. 1B (100%)；Skin Sens. 1A (71.5%)；Eye Dam. 1 (71.5%)；Aquatic Chronic 3 (71.5%)

法規制情報

Regulatory InformationStatus: Active Update: 22-10-2012 https://echa.europa.eu/registration-dossier/-/registered-dossier/12055

安全データ

F: 10-34

化学と産業

応用分野

使用(R)-(+)-1-(4-Methoxyphenyl)ethylamine use in diastereo-and enantioselective Michael addition reactions. Thiazoles has been prepared from (R)-(+)-1-(4-Methoxyphenyl)ethylamine.