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

• ChemBase编号: 107074
• 分子式: C20H11N2Na3O10S3
• 平均质量: 604.47305
• 单一同位素质量: 603.92689041
• SMILES: [Na+].[Na+].[Na+].Oc1c(/N=N/c2ccc(c3c2cccc3)S(=O)(=O)[O-])c2c(cc(cc2)S(=O)(=O)[O-])cc1S(=O)(=O)[O-]
• Canonical SMILES: Oc1c(/N=N/c2ccc(c3c2cccc3)S(=O)(=O)[O-])c2ccc(cc2cc1S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+].[Na+]
• InChI: InChI=1S/C20H14N2O10S3.3Na/c23-20-18(35(30,31)32)10-11-9-12(33(24,25)26)5-6-13(11)19(20)22-21-16-7-8-17(34(27,28)29)15-4-2-1-3-14(15)16;;;/h1-10,23H,(H,24,25,26)(H,27,28,29)(H,30,31,32);;;/q;3*+1/p-3
• InChIKey: WLDHEUZGFKACJH-UHFFFAOYSA-K

名称和登记号

名称

• IUPAC标准名: trisodium 3-hydroxy-4-[2-(4-sulfonatonaphthalen-1-yl)diazen-1-yl]naphthalene-2,7-disulfonate; trisodium 3-hydroxy-4-[(E)-2-(4-sulfonatonaphthalen-1-yl)diazen-1-yl]naphthalene-2,7-disulfonate
• IUPAC传统名: tripotassium 3-hydroxy-4-[2-(4-sulfonatonaphthalen-1-yl)diazen-1-yl]naphthalene-2,7-disulfonate; trisodium 3-hydroxy-4-[2-(4-sulfonatonaphthalen-1-yl)diazen-1-yl]naphthalene-2,7-disulfonate; trisodium 3-hydroxy-4-[(E)-2-(4-sulfonatonaphthalen-1-yl)diazen-1-yl]naphthalene-2,7-disulfonate
• 别名: AMARANTH; FD&C Red No. 2; E123; C.I. Food Red 9; Acid Red 27; Azorubin S; C.I. 16185; Amaranth (dye); FD & C Red Dye No. 2; Amaranth; AZO RUBIN

登记号

• CAS号: 915-67-3
• EC号: 213-022-2
• MDL号: MFCD00004076
• Beilstein号: 4122311
• PubChem SID: 162093155; 24845916; 24890493
• PubChem CID: 5359521; 6093196
• Chemspider ID: 21169821
• 美国药典/FDA物质标识码: 37RBV3X49K
• 维基百科标题: Amaranth_(dye)
• Color Index Number: 16185
• E编码: E123

理论计算性质

• Acid pKa: -3.3529682
• 质子受体: 12
• 质子供体: 1
• LogD (pH = 5.5): -2.8819664
• LogD (pH = 7.4): -2.8837392
• Log P: -1.9760087
• 摩尔折射率: 123.7607 cm^3
• 极化性: 50.779194 Å^3
• 极化表面积: 216.55 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

分子性质

理化性质

• 外观: Dark red solid
• 熔点: 120 °C (decomposes)

安全信息

• RTECS编号: QJ6550000
• 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; R36/37/38
• 安全公开号: 26; 36/37/39; S36/37/39
• 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

• 纯度: ≥98.0% (HPLC)
• 级别: analytical standard; for microscopy
• 主要成分: Dye content, 85-95%
• 有效期: (limited shelf life, expiry date on the label)
• 产品质量级别: PREMIUM
• Empirical Formula (Hill Notation): C20H11N2Na3O10S3

详细说明

MP Biomedicals - 05206690

MP Biomedicals Rare Chemical collection

Sigma Aldrich - A1016

包装
50, 100, 500 g in glass bottle