trisodium 3-hydroxy-4-[2-(2-hydroxy-4-sulfonatonaphthalen-1-yl)diazen-1-yl]naphthalene-2,7-disulfonate

• ChemBase编号: 103315
• 分子式: C20H11N2Na3O11S3
• 平均质量: 620.47245
• 单一同位素质量: 619.92180503
• SMILES: [Na+].[Na+].[Na+].Oc1cc(c2ccccc2c1/N=N/c1c2ccc(cc2cc(c1O)S(=O)(=O)[O-])S(=O)(=O)[O-])S(=O)(=O)[O-]
• Canonical SMILES: Oc1cc(c2c(c1/N=N/c1c3ccc(cc3cc(c1O)S(=O)(=O)[O-])S(=O)(=O)[O-])cccc2)S(=O)(=O)[O-].[Na+].[Na+].[Na+]
• InChI: InChI=1S/C20H14N2O11S3.3Na/c23-15-9-16(35(28,29)30)13-3-1-2-4-14(13)18(15)21-22-19-12-6-5-11(34(25,26)27)7-10(12)8-17(20(19)24)36(31,32)33;;;/h1-9,23-24H,(H,25,26,27)(H,28,29,30)(H,31,32,33);;;/q;3*+1/p-3
• InChIKey: AUIINJJXRXMPGT-UHFFFAOYSA-K

名称和登记号

名称

• IUPAC标准名: trisodium 3-hydroxy-4-[2-(2-hydroxy-4-sulfonatonaphthalen-1-yl)diazen-1-yl]naphthalene-2,7-disulfonate
• IUPAC传统名: trisodium 3-hydroxy-4-[2-(2-hydroxy-4-sulfonatonaphthalen-1-yl)diazen-1-yl]naphthalene-2,7-disulfonate; tripotassium 3-hydroxy-4-[2-(2-hydroxy-4-sulfonatonaphthalen-1-yl)diazen-1-yl]naphthalene-2,7-disulfonate
• 别名: 1-(2-羟基-4-磺基-1-萘偶氮)-2-萘酚-3,6-二磺酸 三钠盐; 4-羟基-2-(4-羟基-1-磺基-2-萘偶氮)萘-2,7-二磺酸 三钠盐; 羟基萘酚蓝; Hydroxynaphthol blue; HYDROXY NAPHTHOL BLUE; 1-(2-Hydroxy-4-sulfo-1-naphthylazo)-2-naphthol-3,6-disulfonic acid trisodium salt; 3-Hydroxy-4-(2-hydroxy-4-sulfo-1-naphthylazo)naphthalene-2,7-disulfonic acid trisodium salt; HYDROXYNAPHTHOL BLUE

登记号

• CAS号: 63451-35-4
• EC号: 264-197-7
• MDL号: MFCD00036393
• PubChem SID: 162102919; 24860637
• PubChem CID: 5485953

理论计算性质

• Acid pKa: -2.8160539
• 质子受体: 13
• 质子供体: 2
• LogD (pH = 5.5): -3.1855338
• LogD (pH = 7.4): -3.1873724
• Log P: -2.404337
• 摩尔折射率: 125.7416 cm^3
• 极化性: 51.437683 Å^3
• 极化表面积: 236.78 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

分子性质

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
• 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: indicator for metal titration
• 适用性: complies for suitability for complexometry
• Empirical Formula (Hill Notation): C20H11N2Na3O11S3

详细说明

MP Biomedicals - 02151299

Trisodium Salt
Black-violet powder.
Metal indicator for Ca (pH 12). Also photometric reagent for rare earths and alkaline earths.

MP Biomedicals - 05224975

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 33936

General description
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参考文献

• Ito, A., et al., Analyst, 95: 583, (1970).