1,3,5-trichloro-2-(2H3)methoxy(2H2)benzene

• ChemBase编号: 136573
• 分子式: C7H5Cl3O
• 平均质量: 211.473
• 单一同位素质量: 209.94059782
• SMILES: c1c(cc(c(c1Cl)OC)Cl)Cl
• Canonical SMILES: COc1c(Cl)cc(cc1Cl)Cl
• InChI: InChI=1S/C7H5Cl3O/c1-11-7-5(9)2-4(8)3-6(7)10/h2-3H,1H3
• InChIKey: WCVOGSZTONGSQY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,3,5-trichloro-2-(^2H₃)methoxy(^2H₂)benzene
• IUPAC传统名: 1,3,5-trichloro-2-(^2H₃)methoxy(^2H₂)benzene
• 别名: 2,4,6-三氯苯甲醚-d5; 2,4,6-Trichloroanisole-d5; 1,3,5-Trichloro-2-methoxybenzene-d5; 1-Methoxy-2,4,6-trichlorobenzene-d5; 2-Methoxy-1,3,5-trichlorobenzene-d5; Methyl 2,4,6-Trichlorophenyl-d5 Ether; NSC 35142-d5; Tyrene-d5; 2,4,6-Trichloroanisole-d5

登记号

• CAS号: 352439-08-8
• MDL号: MFCD01074305
• PubChem SID: 162230843; 24860786
• PubChem CID: 16212193

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 3.6277087
• LogD (pH = 7.4): 3.6277087
• Log P: 3.6277087
• 摩尔折射率: 46.9356 cm^3
• 极化性: 18.600977 Å^3
• 极化表面积: 9.23 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 60-62 °C(lit.)
• 沸点: 132 °C/28 mmHg(lit.)
• 质量偏移: M+5

安全信息

• 保存条件: Refrigerator
• 欧盟危险性物质标志: 有害性(Harmful) (Xn)
• 德国WGK号: 3
• 危险公开号: 22-36
• 安全公开号: 26
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H302-H319-H413
• GHS警示性声明: P305 + P351 + P338
• 个人保护装置: dust mask type N95 (US), Eyeshields, Gloves

产品相关信息

• 级别: PESTANAL®, analytical standard
• 同位素纯度: 98 atom % D
• Mol. Weight: mol wt 216.41 by atom % calculation
• 线性分子式: Cl3C6D2OCD3

详细说明

Sigma Aldrich - 655147

包装
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.

Sigma Aldrich - 34023

法律信息
PESTANAL 注册商标 Sigma-Aldrich Laborchemikalien GmbH

Toronto Research Chemicals - T774087

Labelled 2,4,6-Trichloroanisole. It is considered the main compound responsible for the cork taint, a wine flavor defect usually perceived as a moldy off-flavor.

参考文献

• Cserjesi, A., et al.: Can. J. Microbiol., 18, 45 (1972)
• Caldentey, P., et al.: Flavour Fragr. J., 13, 185 (1972)
• Chatonnet, P., et al.: J. Agric. Food Chem., 52, 1255 (1972)