disodium 4-[(3-carboxylato-4-oxo-1,4-dihydronaphthalen-1-ylidene)(phenyl)methyl]-1-hydroxynaphthalene-2-carboxylate

• ChemBase编号: 146505
• 分子式: C29H16Na2O6
• 平均质量: 506.41328
• 单一同位素质量: 506.07422679
• SMILES: c1ccc(cc1)/C(=C\1/C=C(C(=O)c2c1cccc2)C(=O)[O-])/c1cc(c(c2c1cccc2)O)C(=O)[O-].[Na+].[Na+]
• Canonical SMILES: [O-]C(=O)C1=C/C(=C(\c2cc(C(=O)[O-])c(c3c2cccc3)O)/c2ccccc2)/c2c(C1=O)cccc2.[Na+].[Na+]
• InChI: InChI=1S/C29H18O6.2Na/c30-26-19-12-6-4-10-17(19)21(14-23(26)28(32)33)25(16-8-2-1-3-9-16)22-15-24(29(34)35)27(31)20-13-7-5-11-18(20)22;;/h1-15,30H,(H,32,33)(H,34,35);;/q;2*+1/p-2
• InChIKey: YMXSSEMZYBUPOI-UHFFFAOYSA-L

名称和登记号

名称

• IUPAC标准名: disodium 4-[(3-carboxylato-4-oxo-1,4-dihydronaphthalen-1-ylidene)(phenyl)methyl]-1-hydroxynaphthalene-2-carboxylate
• IUPAC传统名: disodium 4-[(3-carboxylato-4-oxonaphthalen-1-ylidene)(phenyl)methyl]-1-hydroxynaphthalene-2-carboxylate
• 别名: Naphthochrome Green

登记号

• CAS号: 5715-76-4
• EC号: 227-212-8
• MDL号: MFCD00001686
• PubChem SID: 162240700
• PubChem CID: 54691186
• Color Index Number: 44530

理论计算性质

• Acid pKa: 2.611577
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.0806427
• LogD (pH = 7.4): 1.1649815
• Log P: 5.9741297
• 摩尔折射率: 162.5031 cm^3
• 极化性: 50.291786 Å^3
• 极化表面积: 117.56 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false

分子性质

理化性质

• 紫外吸收波长: λmax 362 nm

安全信息

• 德国WGK号: 3

产品相关信息

• 主要成分: Dye content, 10%
• Empirical Formula (Hill Notation): C29H16Na2O6

详细说明

Sigma Aldrich - 206822

包装
1 g in glass bottle