1-[2-(2H5)phenyldiazen-1-yl]naphthalen-2-ol

• ChemBase编号: 157124
• 分子式: C16H12N2O
• 平均质量: 248.27928
• 单一同位素质量: 248.09496301
• SMILES: c1ccc(cc1)/N=N/c1c2ccccc2ccc1O
• Canonical SMILES: Oc1ccc2c(c1/N=N/c1ccccc1)cccc2
• InChI: InChI=1S/C16H12N2O/c19-15-11-10-12-6-4-5-9-14(12)16(15)18-17-13-7-2-1-3-8-13/h1-11,19H
• InChIKey: MRQIXHXHHPWVIL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(^2H₅)phenyldiazen-1-yl]naphthalen-2-ol; 1-[(E)-2-(^2H₅)phenyldiazen-1-yl]naphthalen-2-ol
• IUPAC传统名: 1-[2-(^2H₅)phenyldiazen-1-yl]naphthalen-2-ol; 1-[(E)-2-(^2H₅)phenyldiazen-1-yl]naphthalen-2-ol
• 别名: 1-苯偶氮基-2-萘酚-d5; 苏丹 I-d5; 1-苯偶氮基-2-萘酚-d5 溶液; 苏丹 I-d5 溶液; 1-Phenylazo-2-naphthol-d5; Sudan I-d5; 1-Phenylazo-2-naphthol-d5 solution; Sudan I-d5 solution; 1-(2-Phenyldiazenyl-d5)-2-naphthalenol; 1-9Phenyl-d5)azo-2-naphthol; C.I. Solvent Yellow 14-d5; Sudan Yellow-d5; 1-(2-Hydroxynaphthyl)azobenzene-d5; 1-(Phenylazo-d5)-2-hydroxynaphthalene; 1-(Phenylazo-d5)-2-naphthol; 1-(Benzeneazo-d5)-2-naphthol; Fast Oil Orange I-d5; Fast Orange-d5; Fat Orange 4A-d5; Fat Orange G-d5; Waxoline Yellow IP-d5; Sudan I-d5

登记号

• CAS号: 752211-63-5
• EC号: 200-835-2
• MDL号: MFCD08273831
• PubChem SID: 24861002; 24860999; 162251261
• PubChem CID: 71312404

理论计算性质

• Acid pKa: 11.835566
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 5.0650496
• LogD (pH = 7.4): 5.065035
• Log P: 5.065051
• 摩尔折射率: 78.8081 cm^3
• 极化性: 29.771912 Å^3
• 极化表面积: 44.95 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: DMSO; Ethyl Acetate
• 外观: Red Solid
• 熔点: 131-133°C
• 闪点: 2 °C; 35.6 °F
• 质量偏移: M+5

安全信息

• 保存条件: Amber Vial, Refrigerator, Under Inert Atmosphere
• 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: 1648
• 德国WGK号: 2; 3
• 联合国危险货物等级: 3
• 联合国危险货物包装类别(PG): 2
• 危险公开号: 11-20/21/22-36; 40-43-53-68
• 安全公开号: 16-36/37; 36/37
• GHS危险品标识: GHS02; GHS07; GHS08
• GHS警示词: Danger; Warning
• GHS危险声明: H225-H302-H312-H319-H332; H317-H351
• GHS警示性声明: P210-P280-P305 + P351 + P338; P280
• 个人保护装置: dust mask type N95 (US), Eyeshields, Faceshields, Gloves; Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1648 3/PG 2

产品相关信息

• 浓度: 100 ng/μL in acetonitrile
• 级别: analytical standard, for environmental analysis
• 线性分子式: C6D5N=NC10H6OH

详细说明

Toronto Research Chemicals - S688887

Labelled Sudan I. A food azo-dye, a liver and urinary bladder carcinogen for rodents and a potent contact allergen and sensitizer for humans. Genotoxic and carcinogenic.

参考文献

• Skog, K., et al.: Carcinogenesis, 14, 2027 (1993)
• Slob, W., et al.: Toxicol. Sci., 84, 167 (1993)
• ,, Slob, W; Food and Chemical Toxicology 2006, 44, 933