2-[(E)-2-[4-(diethylamino)phenyl]diazen-1-yl]benzoic acid

• ChemBase编号: 108079
• 分子式: C17H19N3O2
• 平均质量: 297.35166
• 单一同位素质量: 297.14772686
• SMILES: CCN(CC)c1ccc(cc1)/N=N/c1ccccc1C(=O)O
• Canonical SMILES: CCN(c1ccc(cc1)/N=N/c1ccccc1C(=O)O)CC
• InChI: InChI=1S/C17H19N3O2/c1-3-20(4-2)14-11-9-13(10-12-14)18-19-16-8-6-5-7-15(16)17(21)22/h5-12H,3-4H2,1-2H3,(H,21,22)
• InChIKey: HBRCDTRQDHMTDA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(E)-2-[4-(diethylamino)phenyl]diazen-1-yl]benzoic acid; 2-{2-[4-(diethylamino)phenyl]diazen-1-yl}benzoic acid
• IUPAC传统名: 2-[(E)-2-[4-(diethylamino)phenyl]diazen-1-yl]benzoic acid; 2-{2-[4-(diethylamino)phenyl]diazen-1-yl}benzoic acid
• 别名: 乙基红; 2-(4-Diethylaminophenylazo)benzoic acid; Ethyl Red; DIETHYL RED

登记号

• CAS号: 76058-33-8
• MDL号: MFCD00002427
• Beilstein号: 3366056
• PubChem SID: 162094015
• PubChem CID: 54832

理论计算性质

• Acid pKa: 3.32453
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.7231066
• LogD (pH = 7.4): 1.4518449
• Log P: 3.586778
• 摩尔折射率: 91.559 cm^3
• 极化性: 32.391163 Å^3
• 极化表面积: 65.26 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: ca 135°C dec.

安全信息

• 欧盟危险性物质标志: 刺激性(Irritant) (Xi)
• 危险公开号: 36/37/38
• 安全公开号: 26-37
• TSCA收录: 否
• GHS危险品标识: GHS07
• GHS危险声明: H315-H319-H335
• GHS警示性声明: P261-P305+P351+P338-P302+P352-P321-P405-P501A

详细说明

MP Biomedicals - 05206002

MP Biomedicals Rare Chemical collection

参考文献

• Acid-base indicator: pH 4.0 - 5.8.