4-(1H-イミダゾール-1-イル)安息香酸

4-(1-Imidazolyl)benzoic Acid

HCID 736529CAS 17616-04-5

部分構造検索類似構造を探す

基本情報

標準SMILES: O=C(O)c1ccc(-n2ccnc2)cc1
InChIKey: LFIDZIWWYNTQOQ-UHFFFAOYSA-N
分子式: C10H8N2O2
平均分子量: 188.18 g/mol
単同位体質量: 188.0585775

名称と識別子

優先名称: 4-(1-Imidazolyl)benzoic Acid
IUPAC: 4-imidazol-1-ylbenzoic acid
現地名: 4-(1H-イミダゾール-1-イル)安息香酸
英語名: 4-(1H-Imidazol-1-yl)benzoic acid
分子式: C10H8N2O2
分子量: 188.18

名称と別名

4-(1-imidazolyl)benzoic acidRefChem:510323625-499-84-(1H-Imidazol-1-yl)benzoic acid17616-04-54-imidazol-1-ylbenzoic acid4-(imidazol-1-yl)benzoic acidMFCD005866454-(IMIDAZOL-1-YL)-BENZOIC ACID4-imidazolylbenzoic acidBenzoic acid, 4-(1H-imidazol-1-yl)-4-(1H-imidazol-1-yl)benzoicacid

名称をさらに表示

4-(1H-イミダゾール-1-イル)安息香酸4‐(1H‐イミダゾール‐1‐イル)安息香酸4-(1-イミダゾリル)安息香酸BUTTPARK 98\50-48RARECHEM AL BO 16574-(IMidazole-1-yl) benzoic acid4-(1H-IMIDAZOLE-1-YL)BENZOICACID1-(4-Carboxyphenyl)-1H-imidazole4-(1-imidazoleyl)benzenemacetic acid

4-(1H-Imidazole-1-yl)benzoic acidSDCCGMLS-0066008.P001Oprea1_400367SCHEMBL620494-imidazol-1-yl benzoic acid4-imidazol-1-yl-benzoic acidSCHEMBL9173270CHEMBL4543910

データベース識別子

CAS: 17616-04-5
PubChem CID: 736529
DTXSID: DTXSID90353057
ChEMBL: CHEMBL4543910
EC Number: 625-499-8
Nikkaji: J1.952.483C

物性

構造計算による物性

XLogP: 1.2
極性表面積: 55.1 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: 2
重原子数: 14
形式電荷: 0
複雑度: 212

物理化学的性質

融点: 305 °C · 305 °C (dec.)(lit.)
沸点: 403.6 · 403.6±28.0 °C(Predicted)
比重(密度): 1.28 · 1.28±0.1 g/cm3(Predicted)
貯蔵温度: Sealed in dry,Room Temperature
外見: powder to crystal
酸解離定数(Pka): 3.65 · 3.65±0.10(Predicted)
色: White to Almost white
InChI: InChI=1S/C10H8N2O2/c13-10(14)8-1-3-9(4-2-8)12-6-5-11-7-12/h1-7H,(H,13,14)
InChIKey: LFIDZIWWYNTQOQ-UHFFFAOYSA-N
SMILES: C(O)(=O)C1=CC=C(N2C=NC=C2)C=C1
CAS データベース: 17616 · 17616-04-5(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 (97.6%): 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 41 reports by companies from 4 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. 2A (100%)；STOT SE 3 (97.6%)

安全データ

wgk: 3
hs_code: 29332900
risk_code: 36/37/38
hazard_code: Xi
hazard_note: Irritant
safety_code: 26-36-37/39-36/37/39-22

化学と産業

応用分野 · 1 件

使用The series of difunctional organic linkers combining anionic carboxylates and neutral 1H-imidazol-1-yl donors such as 4-(1H-imidazol-1-yl)benzoic acid (HIBA) and 3,5-di(imidazol-1-yl)benzoic acid, which are employed as good candidates for the construction of MOFs[1].