4-メチル-1H-イミダゾール-5-カルバルデヒド

5-Methyl-1H-imidazole-4-carbaldehyde

HCID 2795887

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基本情報

CAS: 68282-53-1
標準SMILES: Cc1[nH]cnc1C=O
InChIKey: KMWCSNCNHSEXIF-UHFFFAOYSA-N
分子式: C5H6N2O
平均分子量: 110.116 g/mol
単同位体質量: 110.04801281

名称と識別子

優先名称: 5-Methyl-1H-imidazole-4-carbaldehyde
IUPAC: 5-Methyl-1H-imidazole-4-carbaldehyde
現地名: 4-メチル-1H-イミダゾール-5-カルバルデヒド
英語名: 5-Methyl-1H-imidazole-4-carbaldehyde
分子式: C5H6N2O
分子量: 110.11

名称と別名

4-メチル-1H-イミダゾール-5-カルバルデヒド4‐メチル‐1H‐イミダゾール‐5‐カルバルデヒド4-メチル-1H-イミダゾール-5-カルボキシアルデヒド4-メチル-5-イミダゾールカルバルデヒド5-メチルイミダゾール-4-カルボキシアルデヒド4-メチル-1H-イミダゾール-5-カルブアルデヒド4-METHYL-1H-IMIDAZOLE-5-CARBALDEHYDESB 01366ZINC00164641392154_ALDRICH4-METHYL-5-FORMYLIMIDAZOLE4-FORMYL-5-METHYLIMIDAZOLE

名称をさらに表示

5-FORMYL-4-METHYLIMIDAZOLE5-Formyl-4-methyl-1H-imidazole4-METHYL-5-IMIDAZOLECARBALDEHYDE4-METHYL-5-IMIDAZOLECARBOXALDEHYDE

データベース識別子

CAS: 68282-53-1
PubChem CID: 2795887
DTXSID: DTXSID90383814
EC Number: 628-936-0
Nikkaji: J913.373I

物性

構造計算による物性

XLogP: 0.3
極性表面積: 45.8 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: 1
重原子数: 8
形式電荷: 0
複雑度: 94

物理化学的性質

融点: 168 · 168-170 °C (lit.)
沸点: 362.8 · 362.8±22.0 °C(Predicted)
比重(密度): 1.238 · 1.238±0.06 g/cm3(Predicted)
貯蔵温度: Keep in dark place,Sealed in dry,Room Temperature
酸解離定数(Pka): 11.48 · 11.48±0.10(Predicted)
外見: powder
色: Faint orange
水溶解度: 水に可溶 (23 g/L) (25°C)。
InChI: InChI=1S/C5H6N2O/c1-4-5(2-8)7-3-6-4/h2-3H,1H3,(H,6,7)
InChIKey: KMWCSNCNHSEXIF-UHFFFAOYSA-N
SMILES: C1NC(C=O)=C(C)N=1
CAS データベース: 68282 · 68282-53-1(CAS DataBase Reference)

安全と法規制

GHS分類

GHS Classification · 5 件

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (100%): 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 45 reports by companies from 5 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 (100%)；Eye Irrit. 2 (100%)；STOT SE 3 (100%)

安全データ

wgk: 3
hs_code: 29332900
risk_code: 36/37/38
hazard_code: Xi
hazard_note: Irritant
safety_code: 26-36-37/39
Hazard Classifications: Eye 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

使用4-Methyl-5-imidazolecarboxaldehyde is suitable for use in the synthesis of the following:1,3-bis[(4-methyl-5-imidazol-1-yl)ethylideneamino]-propan-2-ol (BIPO).1,3-bis[(4-methyl-5-imidazol-1-yl)ethylideneamino]propane (BIP).{acetatoaqua[[(4-methylimidazol-5-yl)methylene]histamine]-copper(II)} perchlorate.Schiff base condensates with tris(2-aminoethyl)amine (tren) or tris(3-aminopropyl)amine (trpn).It may be used in the synthesis of the following:Imidazolate-based metal organic framework (MOF) membrane.3,11-bis(4-imidazolylmethyl)-7-methyl-3,7,11,17-tetraazabicyclo[11.3.1]hepta-deca-1(17),13,15-triene, a 4-imidazolyl derivative of a 14-membered tetraazamacrocycle.Cu(II) eight and six coordinate compounds.

一般的な説明4-Methyl-5-imidazolecarboxaldehyde is an imidazole carboxaldehyde.