3-[4-(bromomethyl)phenyl]-7-(diethylamino)-2H-chromen-2-one

• ChemBase编号: 154231
• 分子式: C20H20BrNO2
• 平均质量: 386.2823
• 单一同位素质量: 385.06774089
• SMILES: CCN(CC)c1ccc2cc(c(=O)oc2c1)c1ccc(cc1)CBr
• Canonical SMILES: CCN(c1ccc2c(c1)oc(=O)c(c2)c1ccc(cc1)CBr)CC
• InChI: InChI=1S/C20H20BrNO2/c1-3-22(4-2)17-10-9-16-11-18(20(23)24-19(16)12-17)15-7-5-14(13-21)6-8-15/h5-12H,3-4,13H2,1-2H3
• InChIKey: WTCCANMBFQWZMY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-(bromomethyl)phenyl]-7-(diethylamino)-2H-chromen-2-one
• IUPAC传统名: 3-[4-(bromomethyl)phenyl]-7-(diethylamino)chromen-2-one
• 别名: 3-(4-(Bromomethyl)phenyl)-7-(diethylamino)-2H-1-benzopyran-2-one; MPAC-Br; 3-[4-(Bromomethyl)phenyl]-7-(diethylamino)coumarin

登记号

• CAS号: 177093-58-2
• MDL号: MFCD07784444
• PubChem SID: 162248370; 24848784
• PubChem CID: 10738888

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 5.0218177
• LogD (pH = 7.4): 5.0455337
• Log P: 5.0458446
• 摩尔折射率: 102.7769 cm^3
• 极化性: 38.2878 Å^3
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

分子性质

理化性质

• 熔点: 150-155 °C
• 荧光: λex 402 nm; λem 476 nm in ethanol

安全信息

• 欧盟危险性物质标志: 有害性(Harmful) (Xn)
• 德国WGK号: 3
• 危险公开号: 22
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H302-H413
• 个人保护装置: dust mask type N95 (US), Eyeshields, Gloves

产品相关信息

• 纯度: ≥98.0% (N)
• 适用性: suitable for fluorescence
• 产品线: BioReagent
• Empirical Formula (Hill Notation): C20H20BrNO2

详细说明

Sigma Aldrich - 14653

Other Notes
HPLC-precolumn-derivatization reagent for carboxylic acids; improved "version" of the classical BMC (Fluka 17623), because it emits at longer wavelength and has stronger fluorescence. e.g. LOD of lauric acid: 17 fmol in 10 microliter1