2,3-ジメトキシベンゼン-1-メタンアミン

2,3-Dimethoxybenzylamine

HCID 78106

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 4393-09-3
標準SMILES: COc1cccc(CN)c1OC
InChIKey: LVMPWFJVYMXSNY-UHFFFAOYSA-N
分子式: C9H13NO2
平均分子量: 167.2 g/mol
単同位体質量: 167.09462866

名称と識別子

優先名称: 2,3-Dimethoxybenzylamine
IUPAC: (2,3-dimethoxyphenyl)methanamine
現地名: 2,3-ジメトキシベンゼン-1-メタンアミン
英語名: 2,3-Dimethoxybenzylamine
分子式: C9H13NO2
分子量: 167.21

名称と別名

2,3-Dimethoxybenzylamine4393-09-3EINECS 224-515-7DTXSID90195994RefChem:442448DTXCID30118485224-515-7(2,3-Dimethoxyphenyl)methanamine1-(2,3-dimethoxyphenyl)methanamineo-VeratrylamineBenzenemethanamine, 2,3-dimethoxy-MFCD00052392

名称をさらに表示

2,3-ジメトキシベンゼンメタンアミン2,3-ジメトキシベンジルアミン2,3-ジメトキシベンゼン-1-メタンアミン1-(2,3-ジメトキシフェニル)メタンアミン4393/9/3RARECHEM AL BW 01512,3-Dimethoxybenzyla2,3-Dimethoxybenzylamine>2,3-Dimethoxybenzylamine 99%2,3-Dimethoxybenzylamine ,99%(2,3-Dimethoxyphenyl)methylamine

Benzylamine, 2,3-dimethoxy-[(2,3-Dimethoxyphenyl)methyl]amine2,3-dimethoxy benzylamine(2,3-dimethoxybenzyl)amineEN300-35059Z2348952192,3-DimethoxybenzenemethanamineYC8UH2CND7

データベース識別子

CAS: 4393-09-3
PubChem CID: 78106
DTXSID: DTXSID90195994
ChEMBL: CHEMBL555371
UNII: YC8UH2CND7
EC Number: 224-515-7
Nikkaji: J205.773E

物性

構造計算による物性

XLogP: 0.7
極性表面積: 44.5 Å²
水素結合供与体数: 1
水素結合受容体数: 3
回転可能結合数: 3
重原子数: 12
形式電荷: 0
複雑度: 130

物理化学的性質

融点: 229 · 229-230 °C(Solv: N,N-dimethylformamide (68-12-2))
沸点: 137 °C/11 · 137 °C/11 mmHg (lit.)
比重(密度): 1.13 g/mL · 1.13 g/mL at 25 °C (lit.)
屈折率: 20 · n20/D 1.54(lit.)
闪点: 230 °F · >230 °F
貯蔵温度: 2 · under inert gas (nitrogen or Argon) at 2–8 °C
酸解離定数(Pka): 9.12 · 9.12±0.10(Predicted)
外見: 液体
色: 無色透明～淡黄色
CAS データベース: 4393 · 4393-09-3(CAS DataBase Reference)
NISTの化学物質情報: 2 · Benzenemethanamine, 2,3-dimethoxy-(4393-09-3)

化学的性質

化学的特性Colorless to light yellowliqui

安全と法規制

GHS分類

GHS Classification · 5 件

Warning

H315 (95.3%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (95.3%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (95.3%): 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 43 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.

危険有害性情報

Hazard Classes and CategoriesSkin Irrit. 2 (95.3%)；Eye Irrit. 2 (95.3%)；STOT SE 3 (95.3%)

安全データ

wgk: 3
ridadr: 2735
hs_code: 29222900
risk_code: 36/37/38
消防法: 危-4-3-III
hazard_code: Xi
safety_code: 26-37/39
hazard_class: IRRITANT
packing_group: III

化学と産業

応用分野

使用2,3-Dimethoxybenzylamine was used in the synthesis of di-,tri- and tetrapeptide linked dicatechol derivatives and 1-aryl-2,3-dihydro-1H-isoindoles (isoindolines).