5-methylbenzene-1,3-diol hydrate

• ChemBase编号: 102665
• 分子式: C7H10O3
• 平均质量: 142.1525
• 单一同位素质量: 142.06299418
• SMILES: O.Cc1cc(O)cc(O)c1
• Canonical SMILES: Cc1cc(O)cc(c1)O.O
• InChI: InChI=1S/C7H8O2.H2O/c1-5-2-6(8)4-7(9)3-5;/h2-4,8-9H,1H3;1H2
• InChIKey: NBKPNAMTHBIMLA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methylbenzene-1,3-diol hydrate
• IUPAC传统名: orcinol hydrate
• 别名: 3,5-二羟基甲苯 单水合物; 5-甲基间苯二酚; 苔黑酚 一水合物; 5-Methylresorcinol monohydrate; Orcinol monohydrate; 3,5-Dihydroxytoluene monohydrate; 3,5-Dihydroxytoluene; 5-Methylresorcinol; ORCINOL MONOHYDRATE; Orcinol monohydrate; 5-Methylbenzene-1,3-diol hydrate

登记号

• CAS号: 6153-39-5
• EC号: 207-984-2
• MDL号: MFCD00149092
• Beilstein号: 5103474; 1071903
• 默克索引号: 146864
• PubChem SID: 162090280; 24886826; 24897953; 24898056
• PubChem CID: 3083941

理论计算性质

• Acid pKa: 9.388006
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 1.8794807
• LogD (pH = 7.4): 1.8751198
• Log P: 1.8795365
• 摩尔折射率: 35.061 cm^3
• 极化性: 13.300496 Å^3
• 极化表面积: 40.46 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true

分子性质

理化性质

• 外观: off-white to tan
• 熔点: 56-58 °C(lit.); 56-60°C; 58-61°C
• 沸点: 147°C/5mm; 290 °C(lit.); 290°C

安全信息

• 保存条件: Room Temperature (15-30°C), Desiccate, Protect from light
• 保存注意事项: Air Sensitive
• RTECS编号: VH2100000
• 欧盟危险性物质标志: X; 刺激性(Irritant) (Xi); 有害性(Harmful) (Xn)
• 德国WGK号: 3
• 危险公开号: 22-36/37/38; R:36/37/38
• 安全公开号: 26-36; 26-36/37; S:20-25-26-37/39
• TSCA收录: 是
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H302-H315-H319-H335
• GHS警示性声明: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• 个人保护装置: dust mask type N95 (US), Eyeshields, Gloves

产品相关信息

• 纯度: ~98%; ≥96.0% (GC); 95+%; 97%
• 级别: purum
• 生物来源: synthetic
• 线性分子式: CH3C6H3-1,3-(OH)2 · H2O

详细说明

MP Biomedicals - 02102506

Monohydrate
Crystalline
Off-white to tan appearance
Purity: ~98%
Reagent for determination of pentoses.

Sigma Aldrich - 75420

Other Notes
Reagent for the determination of pentose1,2

Sigma Aldrich - O1875

Application
Orcinol is used to prepare colorimetric reagents for the determination of RNA,1,2 DNA,3 and hexoses.4 The colorimetric method for nucleic acid determination using orcinol is less precise or sensitive than other detection methods.5

Sigma Aldrich - O8208

Application
Reagent for sugars.
包装
25, 100 g in glass bottle

参考文献

• Kunerth, W.H. and Youngs, V.L., Cereal Chem. , 61 : 344 (1984).
• Reagent for the determination of pentose: Anal. Biochem., 91, 130 (1978).