N-甲基-3-甲氧基苄胺 (HCID 5152225)

名称与标识

首选名称: 3-Methoxy-N-methylbenzylamine
IUPAC: 1-(3-methoxyphenyl)-N-methylmethanamine
中文名: N-甲基-3-甲氧基苄胺
英文名: 3-Methoxy-N-methylbenzylamine 97
分子式: C9H13NO
分子量: 151.21

名称与别名

41789-95-13-Methoxy-N-methylbenzylamineDTXSID90408899RefChem:280480DTXCID90359751627-600-01-(3-methoxyphenyl)-N-methylmethanamineN-methyl-3-methoxybenzylamineMFCD04618244[(3-methoxyphenyl)methyl](methyl)amine3-METHOXY-N-METHYLBENZYLAMINE 97(3-Methoxyphenyl)-N-MethylMethanaMine

展开更多名称

双氮奋兴杂质13-甲氧基-N-甲基苄胺N-甲基-3-甲氧基苄胺3-甲氧基-N-甲基苯甲胺3-甲氧基-N-甲基苯甲基胺(3-甲氧基苄基)-甲基-胺(3-甲氧基苄基)甲胺盐酸盐N-甲基-3-甲氧基苄胺 10G1-(3-甲氧苯基)-N-甲基甲胺1-(3-甲氧苯基)-N-甲基-甲胺Diclofensine Impurity 1(3-methoxybenzyl)methylamineN-(3-METHOXYBENZYL)-N-METHYLAMINE3-Methoxy-N-methylbenzylamine 973-Methoxy-1-(MethylaMinoMethyl)benzene

1-(3-methoxyphenyl)-N-methylmethanamine hydrochloride[(3-methoxyphenyl)methyl]methylamine1-(3-methoxyphenyl)-N-methyl-methanamine(3-Methoxybenzyl)methylamine; 1-(3-Methoxyphenyl)-N-methylmethanamine; 3-Methoxy-1-(methylaminomethyl)benzene; N-(3-Methoxybenzyl)-N-methylamine; N-Methyl-1-[3-(methoxy)phenyl]methanamine; N-Methyl-3-methoxybenzylamine3-METHOXY-N-METHYLBESCHEMBL297410N-methyl-3-methoxy-benzylamineSCHEMBL2076794

数据库标识

CAS: 41789-95-1
PubChem CID: 5152225
DTXSID: DTXSID90408899
EC Number: 627-600-0
Nikkaji: J2.696.461J

性质

结构计算性质

XLogP: 1.4
极性表面积: 21.3 Å²
氢键供体: 1
氢键受体: 2
可旋转键: 3
重原子: 11
形式电荷: 0
复杂度: 106

物理化学性质

沸点: 130 · 130-133 °C28 mm Hg(lit.)
密度: 1.014 g/mL · 1.014 g/mL at 25 °C(lit.)
折射率: 20 · n20/D 1.5290(lit.)
闪点: 212 °F · 212 °F
储存条件: Keep in dark place,Sealed in dry,Room Temperature
溶解度: Soluble in chloroform, dichloromethane, ethyl acetate and methanol.
酸度系数(pKa): 9.65 · 9.65±0.10(Predicted)
形态: Liquid
敏感性: Air Sensitive
InChI: 1S/C9H13NO/c1-10-7-8-4-3-5-9(6-8)11-2/h3-6,10H,7H2,1-2H3
InChIKey: FIFKRPFWLHBMHL-UHFFFAOYSA-N
SMILES: CNCc1cccc(OC)c1

安全与法规

GHS分类

GHS Classification · 5 条

Danger

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]；H317 (100%): May cause an allergic skin reaction [Warning Sensitization, Skin]；H318 (100%): Causes serious eye damage [Danger Serious eye damage/eye irritation]

P261, P264, P264+P265, P270, P272, P280, P301+P317, P302+P352, P305+P354+P338, P317, P321, P330, P333+P317, P362+P364, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 40 reports by companies from 1 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.

危害信息

Hazard Classes and CategoriesAcute Tox. 4 (100%)；Skin Sens. 1 (100%)；Eye Dam. 1 (100%)

安全数据

wgk: 2
危险等级: IRRITANT
存储类别: 10 - Combustible liquids
安全说明: 26-36/37/39
海关编码: 2922290090
危险品标志: Xn
危险性类别: Acute Tox. 4 OralEye Dam. 1Skin Sens. 1
危险类别码: 22-41-43

化学与工业

制备方法 · 1 条

生产方法向3-甲氧基苯甲醛（180 g，1.32 mol）的甲醇（1 L）溶液中缓慢加入40%甲胺水溶液（113 mL，1.31 mol），反应混合物于0℃下搅拌1小时。随后，在相同温度下分批加入硼氢化钠（75 g，1.98 mol），继续搅拌1小时。反应完成后，将溶液减压浓缩至较小体积，用水（200 mL）稀释，并用二氯甲烷（3×500 mL）萃取。合并有机相，经无水硫酸钠干燥，过滤后减压浓缩，得到粗产物N-甲基-3-甲氧基苄胺（220 g，定量），为透明油状物，直接用于后续反应无需进一步纯化。1H NMR (CDCl3, 500 MHz) δ: 7.23 (t, J = 8.0 Hz, 1H), 6.92-6.88 (m, 2H), 6.81-6.78 (m, 1H), 3.80 (s, 3H), 3.73 (s, 2H), 2.45 (s, 3H), 2.07 (br s, 1H)。参考文献：[1] Patent: WO2010/132437, 2010, A1. Location in patent: Page/Page column 74; 101-102[2] Patent: WO2009/149258, 2009, A2. Location in patent: Page/Page column 19; 23[3] Patent: US2007/21408, 2007, A1. Location in patent: Page/Page column 57; 59; 60; 62; 63; 64-65; 66; 70; 71; 73; 74; 88[4] Patent: US2014/275101, 2014, A1. Location in patent: Paragraph 0072; 0074; 0075[5] Synthesis, 1990, # 3, p. 253 - 255