2-hydroxy-9H-fluoren-9-one

• ChemBase编号: 108236
• 分子式: C13H8O2
• 平均质量: 196.20142
• 单一同位素质量: 196.0524295
• SMILES: Oc1ccc2c3ccccc3C(=O)c2c1
• Canonical SMILES: Oc1ccc2c(c1)C(=O)c1c2cccc1
• InChI: InChI=1S/C13H8O2/c14-8-5-6-10-9-3-1-2-4-11(9)13(15)12(10)7-8/h1-7,14H
• InChIKey: GXUBPHMYNSICJC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-hydroxy-9H-fluoren-9-one
• IUPAC传统名: 2-hydroxy-9-fluorenone
• 别名: 2-羟基-9-芴酮; NSC 22835; 2-Hydroxy-9-fluorenone; 2-HYDROXY-9-FLUORENONE

登记号

• CAS号: 6949-73-1
• EC号: 230-119-5
• MDL号: MFCD00001155
• PubChem SID: 24895553; 162094101
• PubChem CID: 81386

理论计算性质

• Acid pKa: 8.75546
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.8027735
• LogD (pH = 7.4): 2.7843919
• Log P: 2.803013
• 摩尔折射率: 57.6926 cm^3
• 极化性: 23.25482 Å^3
• 极化表面积: 37.3 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: 204-206 °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; R:36/37/38
• 安全公开号: 26-37/39; S:20-25-26-37/39
• 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

产品相关信息

• 纯度: 98%
• 杂质: <20% 2-fluoro-9-fluorenone
• Empirical Formula (Hill Notation): C13H8O2

详细说明

MP Biomedicals - 05206630

MP Biomedicals Rare Chemical collection

Sigma Aldrich - H31328

包装
1, 5 g in glass bottle
Application
Reactant involved in:
• One-pot synthesis of aryl substituted aurones1
• Studies to tune HOMO-LUMO levels of 9-fluorenone scaffolds2
• O-methylation for synthesis of second-generation light driven rotary molecular motors3
• Reactions with aluminum, gallium compounds, and methylquinolines4
• Synthesis of acridinyl- and fluorenylidenehydrazido calixarenes5
• Acetylation for synthesis of acetates6