2,3-dihydro-1H-inden-1-one

• ChemBase编号: 69472
• 分子式: C9H8O
• 平均质量: 132.15922
• 单一同位素质量: 132.05751488
• SMILES: C1(=O)CCc2ccccc12
• Canonical SMILES: O=C1CCc2c1cccc2
• InChI: InChI=1S/C9H8O/c10-9-6-5-7-3-1-2-4-8(7)9/h1-4H,5-6H2
• InChIKey: QNXSIUBBGPHDDE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,3-dihydro-1H-inden-1-one
• IUPAC传统名: indan-1-one; indanone
• 别名: 1-茚满酮; 1-二氢茚酮; 1-茚酮; 1-HYDRINDONE; α-Hydrindone; 1-Indanone; Indan-1-one 98%; 1-Indanone; 2,3-Dihydro-1H-inden-1-one; Indanone; 1-Indone; 1H-Indan-1-one; 2,3-Dihydro-1-indenone; 2,3-Dihydro-1H-inden-1-one; 3-Dihydro-1H-inden-1-one; NSC 2581; α-Indanone

登记号

• CAS号: 83-33-0
• EC号: 201-470-1
• MDL号: MFCD00003785
• Beilstein号: 507957
• PubChem SID: 24895974; 24880225; 162035198
• PubChem CID: 6735

理论计算性质

• Acid pKa: 16.209076
• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 1.836556
• LogD (pH = 7.4): 1.836556
• Log P: 1.836556
• 摩尔折射率: 39.7257 cm^3
• 极化性: 15.178631 Å^3
• 极化表面积: 17.07 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

• 溶解度: Chloroform; Methanol
• 外观: Pale Yellow Low Melting Solid
• 熔点: 38-40 °C(lit.); 38-42°C; 38-42°C; 39-41 °C
• 沸点: 243-245 °C(lit.); 243-245°C; 243-245°C
• 闪点: >100°C; 111 °C; 113°C(235°F); 231.8 °F
• 密度: 1.103; 1.103 g/mL at 25 °C(lit.)

安全信息

• 保存条件: Amber Vial, Refrigerator, Under Inert Atmosphere
• 保存注意事项: Harmful/Irritant; IRRITANT
• 欧盟危险性物质标志: X
• 德国WGK号: 3
• 危险公开号: 22
• 安全公开号: 36
• TSCA收录: false; 是
• GHS危险品标识: GHS06
• GHS危险声明: H301
• GHS警示性声明: P264-P270-P301+P310-P321-P405-P501A
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

产品相关信息

• 纯度: ≥98.0% (GC); ≥99%; 95+%; 97%; 98%; 99+%
• 级别: purum; ReagentPlus®
• Empirical Formula (Hill Notation): C9H8O

详细说明

MP Biomedicals - 05208531

MP Biomedicals Rare Chemical collection

Sigma Aldrich - I2304

包装
10, 25, 100 g in glass bottle
法律信息
ReagentPlus 注册商标 Sigma-Aldrich Co. LLC

Toronto Research Chemicals - I499900

1-Indanone is an oxidation product of Indan, a component of fuels, solvents, and varnishes. 1-Indanone is also a metabolite of Thalidomide that has been shown to inhibit the attachment of tumor cells to concanavalin A coated plastic surfaces.

参考文献

• Billings, R.E. et al.: Biochemistry, 9, 1256 (1970)
• Braun, A.G. et al.: Biochem. Pharmacol., 33, 1471 (1970)
• Serve, M.P. et al.: J. Toxicol. Environ. Health, 29, 409 (1970)
• Can be carboxylated at the 2-position in the presence of diphenylcarbodiimide: Chem. Lett., 39 (1990):