triammonium 5-[(3-carboxylato-4-hydroxyphenyl)(3-carboxylato-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]-2-hydroxybenzoate

• ChemBase编号: 105729
• 分子式: C22H23N3O9
• 平均质量: 473.43272
• 单一同位素质量: 473.14342933
• SMILES: [NH4+].[NH4+].[NH4+].Oc1ccc(cc1C(=O)[O-])/C(=C/1\C=CC(=O)C(=C1)C(=O)[O-])/c1ccc(O)c(c1)C(=O)[O-]
• Canonical SMILES: [O-]C(=O)C1=C/C(=C(/c2ccc(c(c2)C(=O)[O-])O)\c2ccc(c(c2)C(=O)[O-])O)/C=CC1=O.[NH4+].[NH4+].[NH4+]
• InChI: InChI=1S/C22H14O9.3H3N/c23-16-4-1-10(7-13(16)20(26)27)19(11-2-5-17(24)14(8-11)21(28)29)12-3-6-18(25)15(9-12)22(30)31;;;/h1-9,23-24H,(H,26,27)(H,28,29)(H,30,31);3*1H3
• InChIKey: AIPNSHNRCQOTRI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: triammonium 5-[(3-carboxylato-4-hydroxyphenyl)(3-carboxylato-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]-2-hydroxybenzoate
• IUPAC传统名: triammonium 5-[(3-carboxylato-4-hydroxyphenyl)(3-carboxylato-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]-2-hydroxybenzoate
• 别名: 铝试剂,ACS; ALUMINON; ammonium aurin-tricarboxylate; 5-[(3-carboxy-4-hydroxyphenyl)(3-carboxy-4-oxo-2,5-cyclohexadien-ylidene)methyl]-2-hydroxybenzoic acid triammonium salt; Aurintricarboxylic acid triammonium salt; Aluminon, ACS; Aluminon; Ammonium aurintricarboxylate; AURINTRICARBOXYLIC ACID TRIAMMONIUM SALT ACS REAGENT GRADE

登记号

• CAS号: 569-58-4
• EC号: 209-319-1
• MDL号: MFCD00040925
• 默克索引号: 14322
• PubChem SID: 162092396
• PubChem CID: 2734958; 54680174
• Chemspider ID: 2016698
• 维基百科标题: Aluminon

理论计算性质

• Acid pKa: 2.30886
• 质子受体: 9
• 质子供体: 2
• LogD (pH = 5.5): -3.3771243
• LogD (pH = 7.4): -6.296875
• Log P: 4.0548306
• 摩尔折射率: 151.1411 cm^3
• 极化性: 39.565815 Å^3
• 极化表面积: 177.92 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: freely soluble in H₂O
• 外观: Powder; yellow-brown crystals, red in aqueous solution
• 熔点: 220-225°C (decomposes); 220-225°C dec.

安全信息

• 保存条件: Room Temperature (15-30°C)
• RTECS编号: GU4800000
• 欧盟危险性物质标志: 刺激性(Irritant) (Xi)
• 危险公开号: 36/38; R:36/37/38
• 安全公开号: 26-37; S:20-25-26-37/39
• TSCA收录: 是
• GHS危险品标识: GHS07
• GHS危险声明: H315-H319
• GHS警示性声明: P280-P305+P351+P338-P302+P352-P321-P362-P332+P313

产品相关信息

• 级别: ACS; REAGENT

详细说明

MP Biomedicals - 05209292

MP Biomedicals Rare Chemical collection

MP Biomedicals - 02193869

ACS Reagent Grade
Triammonium Salt