disodium 4-amino-3-[2-(4-{4-[2-(2,4-diaminophenyl)diazen-1-yl]phenyl}phenyl)diazen-1-yl]-5-hydroxy-6-[(E)-2-phenyldiazen-1-yl]naphthalene-2,7-disulfonate

• ChemBase编号: 107324
• 分子式: C34H25N9Na2O7S2
• 平均质量: 781.72794
• 单一同位素质量: 781.11137475
• SMILES: [Na+].[Na+].Nc1ccc(/N=N/c2ccc(cc2)c2ccc(cc2)/N=N/c2c(N)c3c(cc2S(=O)(=O)[O-])cc(c(/N=N/c2ccccc2)c3O)S(=O)(=O)[O-])c(N)c1
• Canonical SMILES: Nc1ccc(c(c1)N)/N=N/c1ccc(cc1)c1ccc(cc1)/N=N/c1c(N)c2c(cc1S(=O)(=O)[O-])cc(c(c2O)/N=N/c1ccccc1)S(=O)(=O)[O-].[Na+].[Na+]
• InChI: InChI=1S/C34H27N9O7S2.2Na/c35-22-10-15-27(26(36)18-22)41-38-24-11-6-19(7-12-24)20-8-13-25(14-9-20)40-42-32-28(51(45,46)47)16-21-17-29(52(48,49)50)33(34(44)30(21)31(32)37)43-39-23-4-2-1-3-5-23;;/h1-18,44H,35-37H2,(H,45,46,47)(H,48,49,50);;/q;2*+1/p-2/b41-38?,42-40?,43-39+
• InChIKey: XRPLBRIHZGVJIC-FCRDMDBBSA-L

名称和登记号

名称

• IUPAC标准名: disodium 4-amino-3-[2-(4-{4-[2-(2,4-diaminophenyl)diazen-1-yl]phenyl}phenyl)diazen-1-yl]-5-hydroxy-6-[(E)-2-phenyldiazen-1-yl]naphthalene-2,7-disulfonate; disodium 4-amino-3-[2-(4-{4-[(E)-2-(2,4-diaminophenyl)diazen-1-yl]phenyl}phenyl)diazen-1-yl]-5-hydroxy-6-(2-phenyldiazen-1-yl)naphthalene-2,7-disulfonate; disodium 4-amino-3-[(E)-2-(4-{4-[(E)-2-(2,4-diaminophenyl)diazen-1-yl]phenyl}phenyl)diazen-1-yl]-5-hydroxy-6-[(E)-2-phenyldiazen-1-yl]naphthalene-2,7-disulfonate
• IUPAC传统名: dipotassium 4-amino-3-[2-(4-{4-[2-(2,4-diaminophenyl)diazen-1-yl]phenyl}phenyl)diazen-1-yl]-5-hydroxy-6-[(E)-2-phenyldiazen-1-yl]naphthalene-2,7-disulfonate; disodium 4-amino-3-[2-(4-{4-[(E)-2-(2,4-diaminophenyl)diazen-1-yl]phenyl}phenyl)diazen-1-yl]-5-hydroxy-6-(2-phenyldiazen-1-yl)naphthalene-2,7-disulfonate; disodium 4-amino-3-[(E)-2-(4-{4-[(E)-2-(2,4-diaminophenyl)diazen-1-yl]phenyl}phenyl)diazen-1-yl]-5-hydroxy-6-[(E)-2-phenyldiazen-1-yl]naphthalene-2,7-disulfonate
• 别名: 氯唑黑E; ERIE BLACK; Azo Black; C.I. 30235; Chlorazol Black E; Chlorazole Black E; Direct Black 38; Chlorazol Black

登记号

• CAS号: 1937-37-7
• EC号: 217-710-3
• MDL号: MFCD00066363
• PubChem SID: 162093440; 24892361
• PubChem CID: 5359662
• Color Index Number: 30235

理论计算性质

• 可自由旋转的化学键: 9
• 里宾斯基五规则: false
• Acid pKa: -2.8697045
• 质子受体: 16
• 质子供体: 4
• LogD (pH = 5.5): 3.0805554
• LogD (pH = 7.4): 2.6554675
• Log P: 5.953135
• 摩尔折射率: 205.6851 cm^3
• 极化性: 75.50836 Å^3
• 极化表面积: 286.85 Å^2

分子性质

安全信息

• RTECS编号: QJ6160000
• 欧盟危险性物质标志: 有毒(Toxic) (T)
• 德国WGK号: 3
• 危险公开号: 45-63
• 安全公开号: 53-45
• TSCA收录: 是
• GHS危险品标识: GHS08
• GHS警示词: Danger
• GHS危险声明: H350-H361; H350-H361d
• GHS警示性声明: P201-P281-P308 + P313; P281-P201-P202-P308+P313-P405-P501A
• 个人保护装置: Eyeshields, Gloves, type P2 (EN 143) respirator cartridges

产品相关信息

• 主要成分: Dye content, ≥45% (based on Nitrogen)

详细说明

MP Biomedicals - 05203336

MP Biomedicals Rare Chemical collection