7-ethoxy-4-(trifluoromethyl)-2H-chromen-2-one

• ChemBase编号: 97082
• 分子式: C12H9F3O3
• 平均质量: 258.1932696
• 单一同位素质量: 258.05037881
• SMILES: o1c(=O)cc(c2c1cc(cc2)OCC)C(F)(F)F
• Canonical SMILES: CCOc1ccc2c(c1)oc(=O)cc2C(F)(F)F
• InChI: InChI=1S/C12H9F3O3/c1-2-17-7-3-4-8-9(12(13,14)15)6-11(16)18-10(8)5-7/h3-6H,2H2,1H3
• InChIKey: OLHOIERZAZMHGK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-ethoxy-4-(trifluoromethyl)-2H-chromen-2-one
• IUPAC传统名: 7-ethoxy-4-(trifluoromethyl)chromen-2-one
• 别名: Ethyl 4-(trifluoromethyl)umbelliferyl ether; 7-Ethoxy-4-(trifluoromethyl)coumarin; 7-Ethoxy-4-(trifluoromethyl)coumarin 97%

登记号

• CAS号: 115453-82-2
• MDL号: MFCD00467588
• Beilstein号: 8555209
• PubChem SID: 24869840; 24900082; 162083706
• PubChem CID: 130779

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.646318
• LogD (pH = 7.4): 2.646318
• Log P: 2.646318
• 摩尔折射率: 57.9749 cm^3
• 极化性: 21.31481 Å^3
• 极化表面积: 35.53 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: DMF: soluble; DMSO: soluble; methanol: soluble
• 荧光: λex 333 nm; λem 415 nm in methanol

安全信息

• 保存注意事项: Irritant
• 德国WGK号: 3
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• 保存温度: -20°C

产品相关信息

• 纯度: ≥98% (TLC); ≥98.0% (TLC)
• 适用性: suitable for fluorescence
• Empirical Formula (Hill Notation): C12H9F3O3

详细说明

Sigma Aldrich - T2803

Substrates
Substrate for cytochrome P-450 catalyzed O-de-ethylation.

Sigma Aldrich - 46127

Other Notes
Substrate for monitoring the activity of cytochrome P4501