CAS 101184-08-1 Methyl 4-(1H-imidazol-1-yl)benzoate (HCID 2766374)

基本情報

CAS: 101184-08-1
標準SMILES: COC(=O)c1ccc(-n2ccnc2)cc1
InChIKey: KUBBZTZQWIGHFH-UHFFFAOYSA-N
分子式: C11H10N2O2
平均分子量: 202.21 g/mol
単同位体質量: 202.07422757

名称と識別子

優先名称: Methyl 4-(1H-imidazol-1-yl)benzoate
IUPAC: methyl 4-imidazol-1-ylbenzoate
現地名: 4-(1H-イミダゾール-1-イル)ベンゼンカルボン酸メチル
英語名: METHYL 4-(1H-IMIDAZOL-1-YL)BENZENECARBOXYLATE
分子式: C11H10N2O2
分子量: 202.21

名称と別名

Methyl 4-(1H-imidazol-1-yl)benzoate101184-08-1DTXSID00377582RefChem:355316DTXCID00328610621-996-9methyl 4-(1H-imidazol-1-yl)benzenecarboxylatemethyl 4-imidazol-1-ylbenzoateMFCD001270801-(4-Methoxycarbonylphenyl)-1H-imidazoleBenzoic acid, 4-(1H-imidazol-1-yl)-, methyl esterMLS000694657

名称をさらに表示

4-(1H-イミダゾール-1-イル)ベンゼンカルボン酸メチル4-(1H-イミダゾール-1-イル)安息香酸メチルDK7442Methyl 4-(1H<RARECHEM AL BF 0793Methyl 4-(1H-imidazol-1-yl)METHYL 4-(1 H-IMIDAZOL-1-YL)BENZOATE4-(Imidazol-1-yl)benzoicacidmethylesterMethyl 4-(1H-imidazol-1-yl)benzoate 99%Methyl 4-(1H-iMidazol-1-yl)benzoate,99%Methyl 4-(imidazol-1-yl)benzoate, GC 99%

Methyl 4-(1-Imidazolyl)benzoateHMS1364K01HMS2593K21AKOS005069465SMR000332960Methyl 4-(1H-imidazol-1-yl)benzoate, 99%AMY29165Bionet2_000221

データベース識別子

CAS: 101184-08-1
PubChem CID: 2766374
DTXSID: DTXSID00377582
ChEMBL: CHEMBL1599092
EC Number: 621-996-9
Nikkaji: J1.982.863H

物性

構造計算による物性

XLogP: 1.5
極性表面積: 44.1 Å²
水素結合供与体数: 0
水素結合受容体数: 3
回転可能結合数: 3
重原子数: 15
形式電荷: 0
複雑度: 225

物理化学的性質

融点: 124 · 124-127 °C (lit.)
沸点: 354.7 · 354.7±25.0 °C(Predicted)
比重(密度): 1.18 · 1.18±0.1 g/cm3(Predicted)
貯蔵温度: Sealed in dry,Room Temperature
酸解離定数(Pka): 5.06 · 5.06±0.10(Predicted)
InChI: InChI=1S/C11H10N2O2/c1-15-11(14)9-2-4-10(5-3-9)13-7-6-12-8-13/h2-8H,1H3
InChIKey: KUBBZTZQWIGHFH-UHFFFAOYSA-N
SMILES: C(OC)(=O)C1=CC=C(N2C=NC=C2)C=C1

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 39 reports by companies from 2 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.