2-[(E)-2-[4-(dimethylamino)phenyl]diazen-1-yl]benzoic acid hydrochloride

• ChemBase编号: 103657
• 分子式: C15H16ClN3O2
• 平均质量: 305.75944
• 单一同位素质量: 305.09310445
• SMILES: Cl.CN(C)c1ccc(cc1)/N=N/c1ccccc1C(=O)O
• Canonical SMILES: CN(c1ccc(cc1)/N=N/c1ccccc1C(=O)O)C.Cl
• InChI: InChI=1S/C15H15N3O2.ClH/c1-18(2)12-9-7-11(8-10-12)16-17-14-6-4-3-5-13(14)15(19)20;/h3-10H,1-2H3,(H,19,20);1H
• InChIKey: ICTWKXAVJAHRMK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(E)-2-[4-(dimethylamino)phenyl]diazen-1-yl]benzoic acid hydrochloride; 2-{2-[4-(dimethylamino)phenyl]diazen-1-yl}benzoic acid hydrochloride
• IUPAC传统名: methyl red hydrochloride; 2-{2-[4-(dimethylamino)phenyl]diazen-1-yl}benzoic acid hydrochloride
• 别名: 4-二甲氨基偶氮苯-2′-羧酸 盐酸盐; 酸性红 2; 甲基红 盐酸盐; 甲基红 盐酸盐, ACS; Methyl Red hydrochloride; 2-[4-(Dimethylamino)phenyl]azobenzoic acid; Methyl Red hydrochloride, ACS; Acid Red 2; 4-Dimethylaminoazobenzene-2'-carboxylic acid hydrochloride; METHYL RED, ACS; 4-Dimethylaminoazobenzene-2′-carboxylic acid hydrochloride

登记号

• CAS号: 63451-28-5
• EC号: 264-190-9
• MDL号: MFCD00012614
• PubChem SID: 162090708; 24888532
• PubChem CID: 113227
• Color Index Number: 13020

理论计算性质

• Acid pKa: 3.1543539
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.0194206
• LogD (pH = 7.4): 0.73341477
• Log P: 3.31109
• 摩尔折射率: 82.0618 cm^3
• 极化性: 28.711033 Å^3
• 极化表面积: 65.26 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 外观: Crystalline
• 熔点: 175 °C (dec.)(lit.); 175°C dec.
• 紫外吸收波长: λmax 493 nm

安全信息

• 保存条件: Room Temperature (15-30°C)
• 欧盟危险性物质标志: X
• 德国WGK号: 3
• 危险公开号: 40
• 安全公开号: 36/37
• TSCA收录: 否
• GHS危险品标识: GHS08
• GHS危险声明: H351
• GHS警示性声明: P281-P201-P202-P308+P313-P405-P501A
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

产品相关信息

• 级别: ACS; ACS reagent; REAGENT
• 变色范围: 4.2 - 6.2, pink to yellow
• 线性分子式: (CH3)2NC6H4N=NC6H4CO2H·HCl

详细说明

MP Biomedicals - 02152546

ACS Reagent Grade
Hydrochloride

Sigma Aldrich - 861235

包装
25 g in glass bottle