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

• ChemBase编号: 6607
• 分子式: C10H6F3NO2
• 平均质量: 229.1553496
• 单一同位素质量: 229.0350631
• SMILES: o1c(=O)cc(c2c1cc(cc2)N)C(F)(F)F
• Canonical SMILES: Nc1ccc2c(c1)oc(=O)cc2C(F)(F)F
• InChI: InChI=1S/C10H6F3NO2/c11-10(12,13)7-4-9(15)16-8-3-5(14)1-2-6(7)8/h1-4H,14H2
• InChIKey: JBNOVHJXQSHGRL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-amino-4-(trifluoromethyl)-2H-chromen-2-one
• IUPAC传统名: coumarin 151
• 别名: 香豆素 151; 7-氨基-4-三氟甲基香豆素; 7-Amino-4-(trifluoromethyl)coumarin; Coumarin 151; 7-Amino-4-(trifluoromethyl)coumarin; 7-amino-4-(trifluoromethyl)-2H-chromen-2-one; 7-Amino-4-(trifluoromethyl)coumarin 99%

登记号

• CAS号: 53518-15-3
• EC号: 258-599-1
• MDL号: MFCD00006858
• Beilstein号: 4456797
• PubChem SID: 24846357; 24854960; 160969914
• PubChem CID: 100641

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.6177311
• LogD (pH = 7.4): 1.6182487
• Log P: 1.6182554
• 摩尔折射率: 51.4635 cm^3
• 极化性: 18.135283 Å^3
• 极化表面积: 52.32 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: 220-224°C; 221-222 °C(lit.); 222-223 °C; 222-223°C
• 紫外吸收波长: λmax 207 nm

安全信息

• 保存注意事项: IRRITANT; Irritant
• 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; 26-37
• TSCA收录: true; 是
• 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; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• 个人保护装置: dust mask type N95 (US), Eyeshields, Gloves

产品相关信息

• 纯度: ≥97.0% (HPLC); ≥99%; 99%; TECH
• 级别: for fluorescence; purum
• Empirical Formula (Hill Notation): C10H6F3NO2

详细说明

Apollo Scientific Ltd - PC1100CF

Useful intermediate for the synthesis of substrates used in fluorometric assay of proteolytic enzymes; Anal. Biochem.,70,258 (1976)

Sigma Aldrich - 248924

Application
Suitable as laser dye
包装
1 g in glass bottle
250 mg in glass bottle

Sigma Aldrich - 09580

Other Notes
Synthesis of substrates for the fluorometric assay of proteolytic enzymes in biological fluids1

参考文献

• Used in synthesis of substrates for fluorometric assay of proteolytic enzymes: Anal. Biochem ., 70, 258 (1976).