1,3-dimethoxybenzene

• ChemBase编号: 77656
• 分子式: C8H10O2
• 平均质量: 138.1638
• 单一同位素质量: 138.06807956
• SMILES: O(c1cc(ccc1)OC)C
• Canonical SMILES: COc1cccc(c1)OC
• InChI: InChI=1S/C8H10O2/c1-9-7-4-3-5-8(6-7)10-2/h3-6H,1-2H3
• InChIKey: DPZNOMCNRMUKPS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,3-dimethoxybenzene
• IUPAC传统名: M-dimethoxybenzene
• 别名: 二甲基间苯二酚; 间苯二酚二甲醚; 1,3-二甲氧基苯; 1,3-Dimethoxybenzene; m-DIMETHOXYBENZENE; Dimethylresorcinol; Resorcinol dimethyl ether; 1,3-Dimethoxybenzene

登记号

• CAS号: 151-10-0
• EC号: 205-783-4
• MDL号: MFCD00008384
• Beilstein号: 878582
• PubChem SID: 24888120; 24847714; 162042528; 24901037
• PubChem CID: 9025
• FEMA编号: 2385
• 欧洲委员会编号: 189
• Flavis Number: 4.016

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.6579033
• LogD (pH = 7.4): 1.6579033
• Log P: 1.6579033
• 摩尔折射率: 38.9844 cm^3
• 极化性: 15.360809 Å^3
• 极化表面积: 18.46 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: -52°C
• 沸点: 217-218°C; 85-87 °C/7 mmHg(lit.); 85-87°C
• 闪点: 190.4 °F; 87°C(188°F); 88 °C; 88°C
• 密度: 1.055 g/mL at 25 °C(lit.); 1.065; 1.067
• 折射率: 1.5250; n20/D 1.524(lit.); n20/D 1.525
• 感官: coconut; hazelnut; earthy

安全信息

• 保存注意事项: Irritant
• RTECS编号: CZ6474000
• 欧盟危险性物质标志: X; 刺激性(Irritant) (Xi)
• 德国WGK号: 2
• 危险公开号: 21; R:36/37/38
• 安全公开号: 23-36/37; S:20-25-26-37/39
• TSCA收录: 是
• GHS危险品标识: GHS07
• GHS危险声明: H312-H227
• GHS警示性声明: P261-P280H
• 个人保护装置: Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)
• Regulation Compliance: EU Regulation 1334/2008 & 178/2002; FDA 21 CFR (172.515)

药理学性质

• 过敏源: no known allergens

产品相关信息

• 纯度: ≥96.0% (GC); ≥98%; 98%
• 级别: FG; Halal; Kosher; purum
• 线性分子式: C6H4(OCH3)2

详细说明

MP Biomedicals - 05207039

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 126306

包装
100, 500 g in glass bottle

Sigma Aldrich - W238503

包装
1 kg in glass bottle
1 sample in glass bottle
5, 10 kg in poly drum

参考文献

• Is readily metallated at the 2-position by n-BuLi, giving a lithio-derivative which is doubly-stabilized by oxygen coordination. For reviews, see: Org. React., 8, 258 (1954); 26, 1 (1979). The 2-lithio-derivative undergoes silylation, and the resulting silyl derivative reacts with electrophiles to give various 2-substituted products. For examples, see: Tetrahedron, 49, 10843 (1993):
  
• Although direct dilithiation with n-BuLi/TMEDA was unsuccessful, a sequence involving monolithiation, silylation and further lithiation at the 4-position gave the 2,4-disilyl derivative in 47% yield: J. Org. Chem., 49, 4657 (1984). For a review of the use of organosilicon intermediates in unusual electrophilic substitutions, see: Synlett, 171 (1993).