3-hydroxy-4-[(E)-2-(2-hydroxy-4-sulfonaphthalen-1-yl)diazen-1-yl]naphthalene-2-carboxylic acid

• ChemBase编号: 104863
• 分子式: C21H14N2O7S
• 平均质量: 438.41006
• 单一同位素质量: 438.0521718
• SMILES: OC(=O)c1c(O)c(/N=N/c2c3ccccc3c(cc2O)S(=O)(=O)O)c2ccccc2c1
• Canonical SMILES: OC(=O)c1cc2ccccc2c(c1O)/N=N/c1c(O)cc(c2c1cccc2)S(=O)(=O)O
• InChI: InChI=1S/C21H14N2O7S/c24-16-10-17(31(28,29)30)13-7-3-4-8-14(13)18(16)22-23-19-12-6-2-1-5-11(12)9-15(20(19)25)21(26)27/h1-10,24-25H,(H,26,27)(H,28,29,30)
• InChIKey: MVQBFZXBLLMXGS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-hydroxy-4-[(E)-2-(2-hydroxy-4-sulfonaphthalen-1-yl)diazen-1-yl]naphthalene-2-carboxylic acid; 3-hydroxy-4-[2-(2-hydroxy-4-sulfonaphthalen-1-yl)diazen-1-yl]naphthalene-2-carboxylic acid
• IUPAC传统名: 3-hydroxy-4-[(E)-2-(2-hydroxy-4-sulfonaphthalen-1-yl)diazen-1-yl]naphthalene-2-carboxylic acid; 3-hydroxy-4-[2-(2-hydroxy-4-sulfonaphthalen-1-yl)diazen-1-yl]naphthalene-2-carboxylic acid
• 别名: 2-羟基-1-(2-羟基-4-磺基-1-萘偶氮)-3-萘甲酸; 3-羟基-4-(2-羟基-4-磺基-1-萘偶氮)萘-2-羧酸; Patton 和 Reeder 试剂; 钙羧酸; 钙羧酸指示剂; NN; Cal-Red®; Calconcarboxylic acid; 3-Hydroxy-4-(2-hydroxy-4-sulfo-1-naphthylazo)-2-naphthalenecarboxylic acid; Patton and Reeder's Reagent; Calconcarboxylic acid; 2-HYDROXY-1-(2-HYDROXY-4-SULFO-1-NAPHTHYLAZO)-3-NAPHTHOIC ACID; 2-Hydroxy-1-(2-hydroxy-4-sulfo-1-naphthylazo)-3-naphthoic acid; 3-Hydroxy-4-(2-hydroxy-4-sulfo-1-naphthylazo)naphthalene-2-carboxylic acid; Patton and Reeder’s reagent; NN; 3-hydroxy-4-(2-hydroxy-4-sulfo-1-naphthylazo)Naphthalene-2-carboxylic acid

登记号

• CAS号: 3737-95-9
• EC号: 223-117-0
• MDL号: MFCD00004078
• Beilstein号: 727492
• PubChem SID: 162093100; 24895550; 24852736
• PubChem CID: 5895210

理论计算性质

• Acid pKa: -2.0491903
• 质子受体: 9
• 质子供体: 4
• LogD (pH = 5.5): 0.55518323
• LogD (pH = 7.4): -0.59728473
• Log P: 3.1927211
• 摩尔折射率: 115.1179 cm^3
• 极化性: 44.71267 Å^3
• 极化表面积: 156.85 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 300°C; ca 300°C dec.

安全信息

• 保存条件: Room Temperature (15-30°C)
• 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; 26-37-60
• TSCA收录: 是
• 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; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• 个人保护装置: dust mask type N95 (US), Eyeshields, Gloves

产品相关信息

• 纯度: ~0.5%; 94% (dry wt.), water <10%; 97%
• 级别: CP; for complexometry; indicator for complexometry (Ca det., Mg detection)
• 杂质: ≤7% water
• Empirical Formula (Hill Notation): C21H14N2O7S

详细说明

MP Biomedicals - 02157451

Contains an inert diluent.
A useful indicator for calcium titrations with EDTA in the presence of magnesium.

Sigma Aldrich - H3128

Application
A useful indicator for calcium titrations with EDTA in the presence of magnesium.
包装
5, 25, 100 g in glass bottle
Quality
Contains an inert diluent.
法律信息
Cal-Red 注册商标 Sigma-Aldrich Co. LLC

Sigma Aldrich - 21260

General description
请访问 滴定中心 了解更多信息。
Other Notes
Indicator used for the complexometric determination of Ca in the presence of Mg and other metals1,2
法律信息
Cal-Red 注册商标 Sigma-Aldrich Co. LLC

Sigma Aldrich - 13-2260

Other Notes
1:200 diluted with potassium sulfate
法律信息
Cal-Red 注册商标 Sigma-Aldrich Co. LLC

参考文献

• Patton, J. and Reeder, W., Anal. Chem. , 28 : 1026, (1956).
• Indicator for complexometric determination of Ca in the presence of Mg: Anal. Chem., 28, 1026 (1956); Analyst, 106, 227 (1981).