3,3-dimethyl-1-(trifluoromethyl)-3H-1$l^{3},2-benziodaoxole

• ChemBase编号: 65857
• 分子式: C10H10F3IO
• 平均质量: 330.0854796
• 单一同位素质量: 329.9728476
• SMILES: c1cccc2c1[I](OC2(C)C)C(F)(F)F
• Canonical SMILES: FC([I]1OC(c2c1cccc2)(C)C)(F)F
• InChI: InChI=1S/C10H10F3IO/c1-9(2)7-5-3-4-6-8(7)14(15-9)10(11,12)13/h3-6H,1-2H3
• InChIKey: HVAPLSNCVYXFDQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,3-dimethyl-1-(trifluoromethyl)-3H-1$l^{3},2-benziodaoxole; 3,3-dimethyl-1-(trifluoromethyl)-3H-1λ^3,2-benziodaoxole; 3,3-dimethyl-1-(trifluoromethyl)-1,3-dihydro-1λ^3,2-benziodaoxole
• IUPAC传统名: 3,3-dimethyl-1-(trifluoromethyl)-1$l^{3},2-benziodaoxole; 3,3-dimethyl-1-(trifluoromethyl)-1λ^3,2-benziodaoxole
• 别名: 1,3-二氢-3,3-二甲基-1-(三氟甲基)-1,2-苯并碘氧杂戊环; Togni 试剂; 3,3-二甲基-1-(三氟甲基)-1,2-苯并碘氧杂戊环; 1,3-Dihydro-3,3-dimethyl-1-(trifluoromethyl)-1,2-benziodoxole; 1,3-Dihydro-3,3-dimethyl-1-(trifluoromethyl)-1,2-benziodoxole; Togni’s Reagent; 3,3-Dimethyl-1-(trifluoromethyl)-1,2-benziodoxole; 3,3-Dimethyl-1-(trifluoromethyl)-1,2-benziodoxole

登记号

• CAS号: 887144-97-0
• MDL号: MFCD10567056
• PubChem SID: 162031596
• PubChem CID: 16043572

理论计算性质

• LogD (pH = 5.5): 4.5981584
• LogD (pH = 7.4): 4.5981584
• Log P: 4.5981584
• 极化性: 23.586313 Å^3
• 质子受体: 1
• 质子供体: 0
• 摩尔折射率: 59.2493 cm^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: 75-79 °C; 75-79°C

安全信息

• 保存注意事项: IRRITANT
• 欧盟危险性物质标志: 刺激性(Irritant) (Xi)
• 德国WGK号: 3
• 危险公开号: 36/37/38
• 安全公开号: 26-36/37
• TSCA收录: false
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H315-H319-H335
• GHS警示性声明: P261-P305 + P351 + P338
• 个人保护装置: dust mask type N95 (US), Eyeshields, Gloves
• 保存温度: 2-8°C

产品相关信息

• 纯度: 95%; 97%
• Empirical Formula (Hill Notation): C10H10F3IO

详细说明

Sigma Aldrich - 696641

包装
1, 5 g in glass bottle
250 mg in glass bottle
Application
Easily accessible hypervalent iodine compound acting as an electrophilic CF3-transfer reagent for direct, mild, and efficient trifluoromethylation.1 Trifluoromethylation of a variety of compounds including:
• Secondary and primary aryl- and alkylphospines1
• Phenols2
• Peptides containing cysteine residudes by SPPS and electrophilic S-trifluoromethylation3
• Arenes and N-heterocycles4
• Electrophilic N-trifluoromethylation of Arozoles5