4-(1H-咪唑-1-基)苯甲酸

4-(1-Imidazolyl)benzoic Acid

HCID 736529CAS 17616-04-5

子结构检索查找相似结构

基本信息

标准SMILES: O=C(O)c1ccc(-n2ccnc2)cc1
InChIKey: LFIDZIWWYNTQOQ-UHFFFAOYSA-N
分子式: C10H8N2O2
平均分子量: 188.18 g/mol
单同位素质量: 188.0585775

名称与标识

首选名称: 4-(1-Imidazolyl)benzoic Acid
IUPAC: 4-imidazol-1-ylbenzoic acid
中文名: 4-(1H-咪唑-1-基)苯甲酸
英文名: 4-(1H-Imidazol-1-yl)benzoic acid
分子式: C10H8N2O2
分子量: 188.18

名称与别名

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

展开更多名称

4-(1H-咪唑)苯甲酸4-(1-咪唑基)苯甲酸4-(1H-咪唑-1-基)苯甲酸4-(1H-咪唑-1-基)苯甲酸 10GBUTTPARK 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

数据库标识

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

性质

结构计算性质

XLogP: 1.2
极性表面积: 55.1 Å²
氢键供体: 1
氢键受体: 3
可旋转键: 2
重原子: 14
形式电荷: 0
复杂度: 212

物理化学性质

熔点: 305 °C · 305 °C (dec.)(lit.)
沸点: 403.6 · 403.6±28.0 °C(Predicted)
密度: 1.28 · 1.28±0.1 g/cm3(Predicted)
储存条件: Sealed in dry,Room Temperature
形态: powder to crystal
酸度系数(pKa): 3.65 · 3.65±0.10(Predicted)
颜色: 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 数据库: 17616 · 17616-04-5(CAS DataBase Reference)

安全与法规

GHS分类

GHS Classification · 5 条

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.

危害信息

Hazard Classes and CategoriesSkin Irrit. 2 (100%)；Eye Irrit. 2A (100%)；STOT SE 3 (97.6%)

安全数据

wgk: 3
hazard_note: Irritant
安全说明: 26-36-37/39-36/37/39-22
海关编码: 29332900
危险品标志: Xi
危险类别码: 36/37/38

化学与工业

上下游产品信息

上游原料

N,N-二甲基甲酰胺对氟苯甲酸乙酯碳酸钾咪唑

试剂价格

XW021761604506 · 25G: 4-(1H-咪唑-1-基)苯甲酸 — 2345元
XW021761604505 · 10G: 4-(1H-咪唑-1-基)苯甲酸 — 1019元

供应商50 家

上海康恩博医药科技有限公司17510465506 · [email protected]

Hebei Chuanghai Biotechnology Co., Ltd+86-17732866630 · [email protected]

毕佳索（上海毕得医药科技股份有限公司）400-6005915 · [email protected]

上海毕得医药科技股份有限公司400-1647117 13681763483 · [email protected]

Henan Rane Chemical Co., Ltd.+86-18738066252 · [email protected]

关联笔记

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