1-メチル-1H-イミダゾール-5-カルボキシアルデヒド

1-methyl-1H-imidazole-5-carbaldehyde

HCID 573592CAS 39021-62-0

部分構造検索類似構造を探す

基本情報

標準SMILES: Cn1cncc1C=O
InChIKey: BNYKZFOZWZMEJD-UHFFFAOYSA-N
分子式: C5H6N2O
平均分子量: 110.11 g/mol
単同位体質量: 110.04801281

名称と識別子

優先名称: 1-methyl-1H-imidazole-5-carbaldehyde
IUPAC: 3-methylimidazole-4-carbaldehyde
現地名: 1-メチル-1H-イミダゾール-5-カルボキシアルデヒド
英語名: 1-METHYL-1H-IMIDAZOLE-5-CARBOXALDEHYDE
分子式: C5H6N2O
分子量: 110.11

名称と別名

1-Methyl-1H-imidazole-5-carbaldehyde39021-62-0DTXSID30341519RefChem:433836DTXCID00292600626-778-71-Methyl-1H-imidazole-5-carboxaldehyde3-methylimidazole-4-carbaldehyde3-Methyl-3H-imidazole-4-carbaldehydeMFCD000304391-Methyl-5-imidazolecarboxaldehyde1H-IMIDAZOLE-5-CARBOXALDEHYDE, 1-METHYL-

名称をさらに表示

1-メチル-1H-イミダゾール-5-カルボキシアルデヒド1-メチル-1H-イミダゾール-5-カルバルデヒド1‐メチル‐1H‐イミダゾール‐5‐カルバルデヒド1-メチル-1H-イミダゾール-5-カルブアルデヒド1-METHYLIMIDAZOLE-5-CARBOXALDEYDETIMTEC-BB SBB0101225-Formyl-1-methyl-1H-imidazole1-Methyl-5-iMidazolecarbaldehyde1-methylimidazole-5-methylaldehyde1-Methyl-1H-imidazol-5-carbaldehyde

1-Methylimidazole-5-carboxaldehyde1-methyl-imidazole-5-carbaldehydeCS-W0112791-Methyl-1H-imidazole-5-carbaldehyde #Z10657684661-methylimidazole-5-carbaldehyde5-formyl-1-methylimidazoleSCHEMBL52612

データベース識別子

CAS: 39021-62-0
PubChem CID: 573592
DTXSID: DTXSID30341519
ChEMBL: CHEMBL190795
EC Number: 626-778-7
Nikkaji: J618.468E

物性

構造計算による物性

XLogP: -0.2
極性表面積: 34.9 Å²
水素結合供与体数: 0
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: 94.4

物理化学的性質

融点: 52 · 52-57 °C
沸点: 120 · 120-130°C 2mm
比重(密度): 1.14 · 1.14±0.1 g/cm3(Predicted)
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): 3.87 · 3.87±0.10(Predicted)
外見: solid
色: Light yellow
InChI: InChI=1S/C5H6N2O/c1-7-4-6-2-5(7)3-8/h2-4H,1H3
InChIKey: BNYKZFOZWZMEJD-UHFFFAOYSA-N
SMILES: C1N(C)C(C=O)=CN=1
CAS データベース: 39021 · 39021-62-0(CAS DataBase Reference)

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H302 (89.1%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P272, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P333+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 46 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

危険有害性情報

Hazard Classes and CategoriesAcute Tox. 4 (89.1%)

安全データ

wgk: 3
hs_code: 29332900
risk_code: 22-36/37/38-43
hazard_code: Xn,Xi
safety_code: 26-37/39
hazard_class: IRRITANT
Hazard Classifications: Acute Tox. 4 OralEye Irrit. 2Skin Irrit. 2Skin Sens. 1STOT SE 3
ストレージクラス: 11 - Combustible Solids

化学と産業

応用分野

使用1-Methyl-1H-imidazole-5-carbaldehyde used as a photoresponsive polymer and metal-organic backbone material for the preparation of hybrid matrix membranes.