6-ethoxy-1-methyl-2-[2-(3-nitrophenyl)ethenyl]quinolin-1-ium methyl sulfate

• ChemBase编号: 104527
• 分子式: C21H22N2O7S
• 平均质量: 446.47358
• 单一同位素质量: 446.11477205
• SMILES: CCOc1ccc2c(ccc(/C=C/c3cccc(c3)[N+](=O)[O-])[n+]2C)c1.COS(=O)(=O)[O-]
• Canonical SMILES: COS(=O)(=O)[O-].CCOc1ccc2c(c1)ccc([n+]2C)/C=C/c1cccc(c1)[N+](=O)[O-]
• InChI: InChI=1S/C20H19N2O3.CH4O4S/c1-3-25-19-11-12-20-16(14-19)8-10-17(21(20)2)9-7-15-5-4-6-18(13-15)22(23)24;1-5-6(2,3)4/h4-14H,3H2,1-2H3;1H3,(H,2,3,4)/q+1;/p-1
• InChIKey: ZXQHSPWBYMLHLB-UHFFFAOYSA-M

名称和登记号

名称

• IUPAC标准名: 6-ethoxy-1-methyl-2-[2-(3-nitrophenyl)ethenyl]quinolin-1-ium methyl sulfate
• IUPAC传统名: 6-ethoxy-1-methyl-2-[2-(3-nitrophenyl)ethenyl]quinolin-1-ium methyl sulfate(1-); 6-ethoxy-1-methyl-2-[2-(3-nitrophenyl)ethenyl]quinolin-1-ium monomethyl sulfate
• 别名: 6-乙氧基-1-甲基-2-(3-硝基-β-苯乙烯基)喹啉硫酸甲酯盐; 频哪隐醇黄; 6-Ethoxy-1-methyl-2-(3-nitro-β-styryl)quinolinium methyl sulfate; Pinacryptol yellow; PINACRYPTOL YELLOW

登记号

• CAS号: 25910-85-4
• EC号: 247-336-6
• MDL号: MFCD00011967
• Beilstein号: 3881592
• PubChem SID: 24887554; 24857182; 162091900
• PubChem CID: 6438045

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.07785673
• LogD (pH = 7.4): 0.07785673
• Log P: 0.07785673
• 摩尔折射率: 100.1779 cm^3
• 极化性: 38.36563 Å^3
• 极化表面积: 58.93 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: 260-262 °C(lit.)
• 紫外吸收波长: λmax 385 nm

安全信息

• 欧盟危险性物质标志: 刺激性(Irritant) (Xi)
• 德国WGK号: 3
• 危险公开号: 36/37/38
• 安全公开号: 26-36
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H315-H319-H335
• GHS警示性声明: P261-P305 + P351 + P338
• 个人保护装置: dust mask type N95 (US), Eyeshields, Gloves

产品相关信息

• 级别: for photographic purposes
• 主要成分: Dye content, 98%
• Empirical Formula (Hill Notation): C21H22N2O7S

详细说明

MP Biomedicals - 05216858

MP Biomedicals Rare Chemical collection

MP Biomedicals - 02156258

(6-Ethoxy-2-[m-nitrostyryl]-quinolinium methyl sulfate)

Sigma Aldrich - 80540

包装
1 g in glass bottle

Sigma Aldrich - 284882

包装
5 g in glass bottle