2-(1,3,3-trimethyl-2,3-dihydro-1H-indol-2-ylidene)acetaldehyde

• ChemBase编号: 14289
• 分子式: C13H15NO
• 平均质量: 201.2643
• 单一同位素质量: 201.11536411
• SMILES: c12c(C(/C(=C/C=O)/N1C)(C)C)cccc2
• Canonical SMILES: O=C/C=C/1\N(C)c2c(C1(C)C)cccc2
• InChI: InChI=1S/C13H15NO/c1-13(2)10-6-4-5-7-11(10)14(3)12(13)8-9-15/h4-9H,1-3H3/b12-8-
• InChIKey: GCECACVNILMTRD-WQLSENKSSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1,3,3-trimethyl-2,3-dihydro-1H-indol-2-ylidene)acetaldehyde; 2-[(2Z)-1,3,3-trimethyl-2,3-dihydro-1H-indol-2-ylidene]acetaldehyde
• IUPAC传统名: 2-(1,3,3-trimethylindol-2-ylidene)acetaldehyde; 2-[(2Z)-1,3,3-trimethylindol-2-ylidene]acetaldehyde
• 别名: 费舍尔氏醛; 1,3,3-Trimethyl-2-(formylmethylene)-2,3-dihydroindole; 1,3,3-Trimethyl-2-methyleneindoline-ω-aldehyde; 1,3,3-Trimethyl-Δ2,α-indolineacetaldehyde; Fischer′s aldehyde; NSC 68048; 2-(1,3,3-Trimethylindolin-2-ylidene)acetaldehyde; 1,3,3-Trimethyl-2-(formylmethylene)indoline; (1,3,3-Trimethyl-1,3-dihydro-indol-2-ylidene)-acetaldehyde

登记号

• CAS号: 84-83-3
• EC号: 201-565-8
• MDL号: MFCD00071813; MFCD00035879
• PubChem SID: 24879071; 160977596
• PubChem CID: 1712851

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.3518755
• LogD (pH = 7.4): 2.3518798
• Log P: 2.3518798
• 摩尔折射率: 63.8188 cm^3
• 极化性: 23.466022 Å^3
• 极化表面积: 20.31 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: 112-116 °C(lit.); 93 - 95°C
• 疏水性(logP): 3.228

安全信息

• 保存注意事项: IRRITANT
• RTECS编号: AB2812500
• 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
• TSCA收录: false
• GHS危险品标识: GHS06
• GHS警示词: Danger
• GHS危险声明: H301-H315-H319-H335
• GHS警示性声明: P261-P301 + P310-P305 + P351 + P338
• 个人保护装置: dust mask type N95 (US), Eyeshields, Faceshields, Gloves
• 保存温度: 2-8°C

产品相关信息

• 纯度: 95%; 95+%; 97%
• Empirical Formula (Hill Notation): C13H15NO

详细说明

Sigma Aldrich - 550817

包装
25 g in glass bottle
Application
Reactant for preparation of:
• Cyanine dyes1
• Photopolymer holographic recording materials2