3,3-dimethyl-2-methylidene-1-phenyl-2,3-dihydro-1H-indole

• ChemBase编号: 139505
• 分子式: C17H17N
• 平均质量: 235.32358
• 单一同位素质量: 235.13609955
• SMILES: CC1(c2ccccc2N(C1=C)c1ccccc1)C
• Canonical SMILES: C=C1N(c2ccccc2)c2c(C1(C)C)cccc2
• InChI: InChI=1S/C17H17N/c1-13-17(2,3)15-11-7-8-12-16(15)18(13)14-9-5-4-6-10-14/h4-12H,1H2,2-3H3
• InChIKey: USVYORQGMLXJTN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,3-dimethyl-2-methylidene-1-phenyl-2,3-dihydro-1H-indole
• IUPAC传统名: 3,3-dimethyl-2-methylidene-1-phenylindole
• 别名: Phenyl Fischer Base; 3,3-Dimethyl-2-methylene-1-phenylindoline

登记号

• CAS号: 5227-71-4
• MDL号: MFCD00438714
• PubChem SID: 24879258; 162233753
• PubChem CID: 78895

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 4.6399155
• LogD (pH = 7.4): 4.6399155
• Log P: 4.6399155
• 摩尔折射率: 76.3829 cm^3
• 极化性: 29.384735 Å^3
• 极化表面积: 3.24 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

• 沸点: 169-170 °C(lit.)
• 密度: 1.034 g/mL at 25 °C(lit.)
• 折射率: n20/D 1.6100(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: 26-36
• 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

产品相关信息

• Empirical Formula (Hill Notation): C17H17N

详细说明

Sigma Aldrich - 552291

Application
Used in the preparation of photochromic spiropyrans by reaction with substituted salicylaldehydes.
包装
1 g in glass bottle