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

• ChemBase编号: 5835
• 分子式: C15H15N3O2
• 平均质量: 269.2985
• 单一同位素质量: 269.11642674
• SMILES: c1(c(cccc1)C(=O)O)/N=N/c1ccc(cc1)N(C)C
• Canonical SMILES: CN(c1ccc(cc1)/N=N/c1ccccc1C(=O)O)C
• InChI: InChI=1S/C15H15N3O2/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)/b17-16+
• InChIKey: CEQFOVLGLXCDCX-WUKNDPDISA-N

名称和登记号

名称

• IUPAC标准名: 2-[(E)-2-[4-(dimethylamino)phenyl]diazen-1-yl]benzoic acid; 2-{2-[4-(dimethylamino)phenyl]diazen-1-yl}benzoic acid
• IUPAC传统名: methyl red; 2-{2-[4-(dimethylamino)phenyl]diazen-1-yl}benzoic acid
• 别名: 甲基红, ACS; 甲基红 溶液; 2-[[4-(二甲基氨基)苯基]偶氮基]苯甲酸; 4-二甲氨基偶氮苯-2′-羧酸; 酸性红 2; 甲基红; C.I. 13020; Methyl Red, ACS; 2-(4-DIMETHYLAMINOPHENYL)DIAZENYLBENZOIC ACID; Methyl Red solution; 4-Dimethylaminoazobenzene-2′-carboxylic acid; METHYL RED, ACS; 4-Dimethylaminoazobenzene-2'-carboxylic acid; 2-(4-Dimethylaminophenylazo)benzoic acid; Acid Red 2; METHYL RED; Methyl Red; (E)-2-((4-(dimethylamino)phenyl)diazenyl)benzoic acid

登记号

• CAS号: 493-52-7
• EC号: 207-776-1
• MDL号: MFCD00002425
• Beilstein号: 750102; 1843037
• 默克索引号: 146119
• PubChem SID: 99444680; 24859787; 24859596; 160969262; 24855040
• PubChem CID: 10303
• KEGG ID: C19459
• 维基百科标题: Methyl_red
• Color Index Number: 13020

理论计算性质

JChem

• 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

ALOGPS 2.1

• Log P: 3.74
• LOG S: -3.49
• 溶解度: 8.69e-02 g/l

分子性质

理化性质

• 溶解度: alcohol: passes test; Practically insoluble in water. Soluble in alcohol, acetic acid
• 外观: crystalline; Crystalline; Liquid
• 熔点: 179 - 182°C; 179-182 °C(lit.); 179-182°C
• 闪点: 21 °C; 69.8 °F
• 密度: 0.791 g/cm^3
• 紫外吸收波长: λmax 410 nm
• pH值: 4.2-6.2

安全信息

• 保存条件: Room Temperature (15-30°C)
• RTECS编号: DG8960000
• 欧盟危险性物质标志: 易燃性(Flammable) (F); 有害性(Harmful) (Xn)
• 联合国危险货物编号: 1170; UN1170
• 德国WGK号: 1; 3
• 联合国危险货物等级: 3
• 联合国危险货物包装类别(PG): 2; II
• 危险公开号: 10-20/21/22-68/20/21/22; 11; R:22; R20 R21 R22 R36 R37 R38 R40
• 安全公开号: 36/37; 7-16; S:36/37/39
• TSCA收录: 是
• GHS危险品标识: GHS02; GHS08
• GHS警示词: Danger
• GHS危险声明: H224; H225-H371
• GHS警示性声明: P210-P241-P280-P303+P361+P353-P403+P235-P501A; P210-P260
• 个人保护装置: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter; Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter; Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• RID/ADR: UN 1170 3/PG 2

产品相关信息

• 纯度: 0.1% w/v solution in ethanol
• 浓度: 0.1% w/v solution in ethanol
• 级别: acid-base indicator; ACS; ACS reagent; for microbiology; JIS special grade; Reag. Ph. Eur.; REAGENT
• 主要成分: dist. water, 200 mL; ethanol 95%, 300 mL; methyl red, 0.1 g
• 适用性: complies for sensitivity
• 有效期: (limited shelf life, expiry date on the label)
• 变色范围: 4.2 - 6.2, pink to yellow; 4.4 - 6.0 (corresponds)
• 线性分子式: (CH3)2NC6H4N=NC6H4CO2H
• Empirical Formula (Hill Notation): C15H15N3O2

详细说明

MP Biomedicals - 02152545

ACS Reagent Grade
Free Acid

MP Biomedicals - 02151676

C.I. 13020
Free Acid
Crystalline
pH indicator: pH 4.2 (red) to pH 6.2 (yellow).

DrugBank - DB08209

Drug information: experimental

Sigma Aldrich - 32654

General description
请访问 滴定中心 了解更多信息。

Sigma Aldrich - 250198

包装
25, 100 g in poly bottle

Sigma Aldrich - 40-1012

Suitability
for titration

Sigma Aldrich - 08714

Application
Some bacteria utilize glucose to form large amounts of acid with the result that the pH value of the medium falls distinct. Other species produce no or less free acid. This difference can be visualized by using methyl red.

Sigma Aldrich - 32941

General description
请访问 滴定中心 了解更多信息。

参考文献

• Acid-base indicator: pH 4.2 - 6.2.