2-(chloromethyl)-1,3,5-trimethylbenzene

• ChemBase编号: 34687
• 分子式: C10H13Cl
• 平均质量: 168.66322
• 单一同位素质量: 168.0705781
• SMILES: c1(c(cc(cc1C)C)C)CCl
• Canonical SMILES: ClCc1c(C)cc(cc1C)C
• InChI: InChI=1S/C10H13Cl/c1-7-4-8(2)10(6-11)9(3)5-7/h4-5H,6H2,1-3H3
• InChIKey: UNRGEIXQCZHICP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(chloromethyl)-1,3,5-trimethylbenzene
• IUPAC传统名: 2-(chloromethyl)-1,3,5-trimethylbenzene
• 别名: 2,4,6-三甲基氯苄; 2,4,6-三甲基苯甲基氯; 2-(Chloromethyl)-1,3,5-trimethylbenzene; 2-(Chloromethyl)-1,3,5-trimethylbenzene; alpha-2-Chloroisodurene; 2,4,6-Trimethylbenzyl chloride; 2,4,6-Trimethylbenzyl chloride; α2-Chloroisodurene; alpha(2)-Chloroisodurene; 2,4,6-Trimethylbenzyl chloride; α2-Chloroisodurene; 2-Chloromethyl-1,3,5-trimethyl-benzene

登记号

• CAS号: 1585-16-6
• EC号: 216-440-3
• MDL号: MFCD00000901
• Beilstein号: 386678
• PubChem SID: 160997994; 24848305
• PubChem CID: 74108

理论计算性质

• 质子受体: 0
• 质子供体: 0
• LogD (pH = 5.5): 4.100752
• LogD (pH = 7.4): 4.100752
• Log P: 4.100752
• 摩尔折射率: 51.0485 cm^3
• 极化性: 19.278742 Å^3
• 极化表面积: 0.0 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

• 溶解度: Chloroform; Ethyl Acetate; Methanol
• 外观: White to Off-White Low-Melting Solid
• 熔点: 28-34°C; 37-42°C; 39-42 °C(lit.); 39-42°C
• 沸点: 114-115°C/10mm
• 闪点: 106 °C; 106°C; 106°C(222°F); 222.8 °F
• 疏水性(logP): 4.101

安全信息

• 保存条件: Refrigerator, under inert atmosphere
• 保存注意事项: Corrosive; IRRITANT; Moisture and Air sensitive
• 欧盟危险性物质标志: 腐蚀性(Corrosive) (C)
• 联合国危险货物编号: 3261; UN3261
• 德国WGK号: 3
• 联合国危险货物等级: 8
• 联合国危险货物包装类别(PG): 2; II
• 危险公开号: 34
• 安全公开号: 26-27-28-36/37/39-45; 26-36/37/39-45
• TSCA收录: false; 否
• GHS危险品标识: GHS05
• GHS警示词: Danger
• GHS危险声明: H314; H314-H318
• GHS警示性声明: P280-P305 + P351 + P338-P310; P280-P305+P351+P338-P309-P310
• 个人保护装置: Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 3261 8/PG 2

产品相关信息

• 纯度: 95%; 98%
• 线性分子式: (CH3)3C6H2CH2Cl

详细说明

Sigma Aldrich - 136980

包装
5, 25 g in glass bottle

参考文献

• Carboxyl groups can be protected as their 2,4,6-trimethylbenzyl esters by reaction in DMF in the presence of triethylamine. The group can be cleaved by acidolysis (TFA or HBr in AcOH) or hydrogenolysis: Aust. J. Chem., 21, 2831 (1968).
• Also reported for the protection of thiols (cysteine), stable to refluxing TFA, unlike 4-methoxybenzyl, but cleavable with HF or TfOH-TFA: Coll. Czech. Chem. Commun., 46, 286 (1981), or Ag(I): Chem. Pharm. Bull., 38, 1551 (1990).