1,3,3-trimethyl-2-methylidene-2,3-dihydro-1H-indole

• ChemBase编号: 148524
• 分子式: C12H15N
• 平均质量: 173.2542
• 单一同位素质量: 173.12044949
• SMILES: CC1(c2ccccc2N(C1=C)C)C
• Canonical SMILES: CN1c2ccccc2C(C1=C)(C)C
• InChI: InChI=1S/C12H15N/c1-9-12(2,3)10-7-5-6-8-11(10)13(9)4/h5-8H,1H2,2-4H3
• InChIKey: ZTUKGBOUHWYFGC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,3,3-trimethyl-2-methylidene-2,3-dihydro-1H-indole
• IUPAC传统名: 1,3,3-trimethyl-2-methylideneindole
• 别名: 2-亚甲基-1,3,3-三甲基吲哚啉; Fischer 碱; 1,3,3-三甲基-2-亚甲基吲哚啉; NSC 66176; 2-Methylene-1,3,3-trimethylindoline; Fischer base; 1,3,3-Trimethyl-2-methyleneindoline; Fischer's Base

登记号

• CAS号: 118-12-7
• EC号: 204-235-1
• MDL号: MFCD00005813
• Beilstein号: 131162
• PubChem SID: 24889678; 24896929; 162242699
• PubChem CID: 8351

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 3.0841491
• LogD (pH = 7.4): 3.084355
• Log P: 3.0843577
• 摩尔折射率: 57.4286 cm^3
• 极化性: 21.59455 Å^3
• 极化表面积: 3.24 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

• 外观: red liquid
• 熔点: -10°C
• 沸点: 247-248°C; 248 °C(lit.)
• 闪点: 101°C(213°F); 145.4 °F; 63 °C
• 密度: 0.979; 0.979 g/mL at 25 °C(lit.)
• 折射率: 1.5780; n20/D 1.577; n20/D 1.577(lit.)

安全信息

• RTECS编号: NM1926500
• 欧盟危险性物质标志: 环境危害性(Nature polluting) (N); 刺激性(Irritant) (Xi); 有害性(Harmful) (Xn)
• 联合国危险货物编号: 3082
• 德国WGK号: 2
• 联合国危险货物等级: 9
• 联合国危险货物包装类别(PG): 3
• 危险公开号: 22-38-50/53; 36/37/38
• 安全公开号: 26-37; 28-60-61
• TSCA收录: 是
• GHS危险品标识: GHS07; GHS09
• GHS警示词: Warning
• GHS危险声明: H302-H315-H400; H315-H319-H335
• GHS警示性声明: P261-P305+P351+P338-P302+P352-P321-P405-P501A; P273
• 个人保护装置: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 3082 9/PG 3

产品相关信息

• 纯度: ≥96.0%; ≥96.0% (GC); 95%; 97%
• 级别: for paper chromatography
• Empirical Formula (Hill Notation): C12H15N

详细说明

Sigma Aldrich - M46209

包装
5, 100 g in glass bottle
Application
Reactant for:
• Cycloaddition reactions1
• Preparation of red photochromic dyes2
• Synthesis of photochromic homopolymers via ring-opening metathesis polymerization3

Sigma Aldrich - 92550

Other Notes
文献值1

参考文献

• Reacts with salicylaldehydes to form N,O-spiroacetals, providing a means of protection. The group is cleaved by ozonolysis: Tetrahedron Lett., 41, 3915 (2000):