1-(4-メトキシフェニル)エタンアミン

1-(4-Methoxyphenyl)ethanamine

HCID 238181CAS 6298-96-0

部分構造検索類似構造を探す

基本情報

標準SMILES: COc1ccc(C(C)N)cc1
InChIKey: JTDGKQNNPKXKII-UHFFFAOYSA-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: 1-(4-Methoxyphenyl)ethanamine
IUPAC: 1-(4-methoxyphenyl)ethanamine
現地名: 1-(4-メトキシフェニル)エタンアミン
英語名: 1-(4-Methoxy-phenyl)-ethylamine
分子式: C9H13NO
分子量: 151.21

名称と別名

1-(4-methoxyphenyl)ethanaminealpha-Methyl-4-methoxybenzylamineNSC-424426GC7UU4LDV4-Methoxy-alpha-methylbenzenemethanaminealpha-Methyl-4-methoxybenzenemethanamineDTXSID20285599Benzylamine, p-methoxy-alpha-methyl-P-METHOXY-.ALPHA.-METHYLBENZYLAMINEbenzenemethanamine, 4-methoxy-alpha-methyl-EC 700-847-2NSC 42442

名称をさらに表示

α-メチル-4-メトキシベンジルアミン4-メトキシ-α-メチルベンゼンメタンアミン4-メトキシ-α-メチルベンジルアミンα-メチル-4-メトキシベンゼンメタンアミン1-(4-メトキシフェニル)エタンアミン[1-(4-メトキシフェニル)エチル]アミン1-(4-メトキシフェニル)エチルアミン1-(4-methoxyphenyl)ethan-1-amineNSC42442AKOS B006177AKOS BC-09841-ANISYLETHYLAMINETIMTEC-BB SBB007015ART-CHEM-BB B0061771-(4-Methoxypheny)ethylamine1-(P-METHOXYPHENYL)ETHYLAMINE

RefChem:425791DTXCID90236750P-METHOXY-ALPHA-METHYLBENZYLAMINE.ALPHA.-METHYL-4-METHOXYBENZYLAMINE(+-)-1-(4-METHOXYPHENYL)ETHYLAMINEBenzenemethanamine, 4-methoxy-.alpha.-methyl-(+-)-ALPHA-(P-METHOXYPHENYL)ETHYLAMINE(+-)-P-METHOXY-ALPHA-METHYLBENZYLAMINE

データベース識別子

CAS: 6298-96-0
PubChem CID: 238181
DTXSID: DTXSID20285599
UNII: 6GC7UU4LDV
EC Number: 700-847-2
Nikkaji: J450.682K

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

沸点: 129 · 129-132 °C(Press: 25 Torr)
比重(密度): 1.0308 g/cm3 · 1.0308 g/cm3
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)
InChI: InChI=1S/C9H13NO/c1-7(10)8-3-5-9(11-2)6-4-8/h3-7H,10H2,1-2H3
InChIKey: JTDGKQNNPKXKII-UHFFFAOYSA-N
SMILES: C1(C(N)C)C=CC(OC)=CC=1
CAS データベース: 6298 · 6298-96-0(CAS DataBase Reference)

安全と法規制

GHS分類

GHS Classification · 5 件

Danger

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]；H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]；H317 (72.6%): May cause an allergic skin reaction [Warning Sensitization, Skin]；H318 (73.3%): Causes serious eye damage [Danger Serious eye damage/eye irritation]；H412 (72.6%): 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 146 reports by companies from 6 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.