3,5-ジメトキシベンズアミド

3,5-Dimethoxybenzamide

HCID 72878CAS 17213-58-0

部分構造検索類似構造を探す

基本情報

標準SMILES: COc1cc(OC)cc(C(N)=O)c1
InChIKey: YTLRWVNYANKXOW-UHFFFAOYSA-N
分子式: C9H11NO3
平均分子量: 181.19 g/mol
単同位体質量: 181.07389321

名称と識別子

優先名称: 3,5-Dimethoxybenzamide
IUPAC: 3,5-dimethoxybenzamide
現地名: 3,5-ジメトキシベンズアミド
英語名: 3,5-Dimethoxybenzamide
分子式: C9H11NO3
分子量: 181.19

名称と別名

3,5-Dimethoxybenzamide17213-58-0EINECS 241-257-0DTXSID20169209NSC 16615RefChem:486895DTXCID2091700241-257-0MFCD00007987NSC16615Benzamide, 3,5-dimethoxy-Oprea1_549641

名称をさらに表示

3,5-ジメトキシベンズアミド3,5-ジメトキシベンザミドAKOS 3273,5-DiMethoxybenzaMi3,5-Dimethoxybenzamide >3,5-Dimethoxybenzamide,97%3,5-dimethoxybenzamide 98%

SCHEMBL8947963,5-Dimethoxybenzamide, 97%CHEMBL442942SCHEMBL1465390NSC-16615AKOS000278372FD61760SY049424

データベース識別子

CAS: 17213-58-0
PubChem CID: 72878
DTXSID: DTXSID20169209
ChEMBL: CHEMBL442942
EC Number: 241-257-0
Nikkaji: J208.372H

物性

構造計算による物性

XLogP: 1.5
極性表面積: 61.6 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: 13
形式電荷: 0
複雑度: 172

物理化学的性質

融点: 145 · 145-148 °C (lit.)
沸点: 314.29 °C · 314.29°C (rough estimate)
比重(密度): 1.2375 · 1.2375 (rough estimate)
屈折率: 1.527 · 1.5270 (estimate)
貯蔵温度: Sealed in dry,Room Temperature
外見: powder to crystaline
酸解離定数(Pka): 15.62 · 15.62±0.50(Predicted)
色: White to Light yellow
BRN: 2641361 · 2641361
InChI: 1S/C9H11NO3/c1-12-7-3-6(9(10)11)4-8(5-7)13-2/h3-5H,1-2H3,(H2,10,11)
InChIKey: YTLRWVNYANKXOW-UHFFFAOYSA-N
SMILES: COc1cc(OC)cc(c1)C(N)=O
CAS データベース: 17213 · 17213-58-0(CAS DataBase Reference)

化学的性質

化学的特性white to very slightly yellow powder

安全と法規制

GHS分類

GHS Classification · 5 件

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]；H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (97.5%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 40 reports by companies from 3 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 CategoriesAcute Tox. 4 (100%)；Skin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；STOT SE 3 (97.5%)

安全データ

wgk: 3
hs_code: 29242990
risk_code: 22-36/37/38
hazard_code: Xn
safety_code: 24/25-26
Hazard Classifications: Acute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3
ストレージクラス: 11 - Combustible Solids

化学と産業

応用分野 · 2 件

用途有機合成原料。

説明3,5-Dimethoxybenzamide can be used as a pharmaceutical synthesis intermediate. It can be prepared by reacting 3,5-dimethoxybenzoic acid as a reaction raw material with thionyl chloride to prepare acyl chloride, and then reacting with ammonia water to prepare