4,5,6,7-tetrahydro-1H-indole

• ChemBase编号: 137727
• 分子式: C8H11N
• 平均质量: 121.17964
• 单一同位素质量: 121.08914936
• SMILES: c1c[nH]c2c1CCCC2
• Canonical SMILES: C1CCc2c(C1)[nH]cc2
• InChI: InChI=1S/C8H11N/c1-2-4-8-7(3-1)5-6-9-8/h5-6,9H,1-4H2
• InChIKey: KQBVVLOYXDVATK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,5,6,7-tetrahydro-1H-indole
• IUPAC传统名: 4,5,6,7-tetrahydro-1H-indole
• 别名: 4,5,6,7-四氢吲哚; 2,3-Tetramethylenepyrrole; Cyclohex[b]pyrrole; NSC 122455; 4,5,6,7-Tetrahydroindole

登记号

• CAS号: 13618-91-2
• MDL号: MFCD00012134
• Beilstein号: 108853
• PubChem SID: 24859477; 162231988
• PubChem CID: 97429

理论计算性质

• Acid pKa: 18.04986
• 质子受体: 0
• 质子供体: 1
• LogD (pH = 5.5): 2.2694778
• LogD (pH = 7.4): 2.2694778
• Log P: 2.2694778
• 摩尔折射率: 38.3305 cm^3
• 极化性: 14.52657 Å^3
• 极化表面积: 15.79 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

• 熔点: 53-57 °C; 53-57 °C(lit.)

安全信息

• 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: 26-37/39
• 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: ≥98.0% (GC); 98%
• 级别: purum
• Empirical Formula (Hill Notation): C8H11N

详细说明

Sigma Aldrich - 324906

包装
1 g in glass bottle
Application

• Reactant in preparation of BODIPY dyes1
• Reactant in N-alkylation with chloromethyloxirane2
• Reactant in preparation of hydroindolepropynoate by chemo- and regioselective solvent-free ethynylation3
• Reactant in palladium- and copper-free cross-coupling of halopropynoates4
• Reactant in preparation of carbonylalkenyl indoles via coupling with dicarbonyl compounds5
• Reactant in 1:2 annelation of 4,5,6,7-tetrahydroindole with 1-benzoyl-2-phenylacetylene6

Sigma Aldrich - 87427

Caution
储存中可能变成红棕色