7-ethoxy-4-methyl-2H-chromen-2-one

• ChemBase编号: 89347
• 分子式: C12H12O3
• 平均质量: 204.22188
• 单一同位素质量: 204.07864424
• SMILES: o1c(=O)cc(c2c1cc(cc2)OCC)C
• Canonical SMILES: CCOc1ccc2c(c1)oc(=O)cc2C
• InChI: InChI=1S/C12H12O3/c1-3-14-9-4-5-10-8(2)6-12(13)15-11(10)7-9/h4-7H,3H2,1-2H3
• InChIKey: NKRISXMDKXBVRJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-ethoxy-4-methyl-2H-chromen-2-one
• IUPAC传统名: 7-ethoxy-4-methylchromen-2-one
• 别名: 4-甲基-7-乙氧基香豆素; 7-乙氧基-4-甲基香豆素; Ethyl 4-methylumbelliferyl ether; 7-Ethoxy-4-methylcoumarin; 7-ETHOXY-4-METHYLCOUMARIN; 7-Ethoxy-4-methyl-2H-chromen-2-one; 7-Ethoxy-4-methyl-2-oxo-2H-chromene; 7-Ethoxy-4-methylcoumarin 98%; 7-ethoxy-4-methyl-2H-chromen-2-one

登记号

• CAS号: 87-05-8
• EC号: 201-721-5
• MDL号: MFCD00016971
• Beilstein号: 169998
• PubChem SID: 24869818; 24878726; 162076227
• PubChem CID: 66595

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.2818909
• LogD (pH = 7.4): 2.2818909
• Log P: 2.2818909
• 摩尔折射率: 57.0424 cm^3
• 极化性: 21.896547 Å^3
• 极化表面积: 35.53 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: acetonitrile: soluble; alcohols: soluble; chloroform: soluble; DMF: soluble
• 熔点: 113-116°C; 113-117°C; 114-116 °C(lit.)
• 荧光: λex 318 nm; λem 377 nm in methanol(lit.); λex 360 nm; λem 449 nm in dealkylase(lit.)

安全信息

• 保存注意事项: Harmful/Irritant
• 德国WGK号: 3
• TSCA收录: 是
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

产品相关信息

• 纯度: ≥90% (TLC); 97%; 98%
• 适用性: suitable for fluorescence
• Empirical Formula (Hill Notation): C12H12O3

详细说明

MP Biomedicals - 05210746

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 544329

包装
25 g in glass bottle