4-(bromomethyl)-6,7-dimethoxy-2H-chromen-2-one

• ChemBase编号: 92642
• 分子式: C12H11BrO4
• 平均质量: 299.11734
• 单一同位素质量: 297.98407083
• SMILES: o1c2cc(c(cc2c(cc1=O)CBr)OC)OC
• Canonical SMILES: COc1cc2c(CBr)cc(=O)oc2cc1OC
• InChI: InChI=1S/C12H11BrO4/c1-15-10-4-8-7(6-13)3-12(14)17-9(8)5-11(10)16-2/h3-5H,6H2,1-2H3
• InChIKey: JGODLBJJCNQFII-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(bromomethyl)-6,7-dimethoxy-2H-chromen-2-one
• IUPAC传统名: 4-(bromomethyl)-6,7-dimethoxychromen-2-one
• 别名: 4-溴甲基-6,7-二甲氧基香豆素; 4-(Bromomethyl)-6,7-dimethoxy-2H-1-benzopyran-2-one; 4-(Bromomethyl)-6,7-dimethoxy-2H-chromen-2-one; 4-(Bromomethyl)-6,7-dimethoxy-2-oxo-2H-chromene; 4-(Bromomethyl)-6,7-dimethoxycoumarin; 4-Bromomethyl-6,7-dimethoxycoumarin; 4-BROMOMETHYL-6,7-DIMETHOXYCOUMARIN

登记号

• CAS号: 88404-25-5
• MDL号: MFCD00011570
• Beilstein号: 4750487
• PubChem SID: 162079340; 24858188
• PubChem CID: 128870

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.0267277
• LogD (pH = 7.4): 2.0267277
• Log P: 2.0267277
• 摩尔折射率: 66.5662 cm^3
• 极化性: 25.398357 Å^3
• 极化表面积: 44.76 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: Dichloromethane; Methanol
• 外观: Light Greenish-Yellow Powder; Powder
• 熔点: 200-203°C; 207-216°C; 212-216 °C; 212-216 °C(lit.); 214-216°C
• 荧光: λex 322; λem 395 (Reaction product with acetic acid); λex 354 nm; λem 422 nm in methanol; λex 354 nm; λem 435 nm in methanol

安全信息

• 保存条件: 2-8°C
• 保存注意事项: Corrosive/Irritant/Moisture Sensitive/Keep Cold/Store under Argon
• 欧盟危险性物质标志: 腐蚀性(Corrosive) (C); 有害性(Harmful) (Xn)
• 联合国危险货物编号: 1759; UN3261
• 德国WGK号: 3
• 联合国危险货物等级: 8
• 联合国危险货物包装类别(PG): II; III
• 澳大利亚Hazchem: 2X
• 危险公开号: 22-36/37/38; 34; R:34
• 安全公开号: 26; 26-36/37/39-45; S:26-27/28-36/37/39-46-64
• 欧盟危险货物分类: C10
• 欧盟危险识别号(EUHIN): 8B
• 美国ERG指导号: 154
• TSCA收录: 否
• GHS危险品标识: GHS05; GHS07
• GHS警示词: Warning
• GHS危险声明: H302-H315-H319-H335; H314
• GHS警示性声明: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A; P261-P305 + P351 + P338
• 个人保护装置: dust mask type N95 (US), Eyeshields, Gloves

产品相关信息

• 纯度: ≥95.0% (HPLC); 95%; 97%
• 级别: for fluorescence
• Empirical Formula (Hill Notation): C12H11BrO4

详细说明

MP Biomedicals - 02154883

Reported to be a fluorescent label for fatty acids.

Sigma Aldrich - 301450

包装
1 g in glass bottle
Application
荧光标记试剂，用于羧酸的反相 HPLC 分离和检测。1,2

Sigma Aldrich - 17609

Other Notes
性质1；S-1 ATP 酶标记2

Toronto Research Chemicals - B685350

A fluorescent labeling reagent for the reversed-phase HPLC separation and detection of carboxylic acids.

参考文献

• Farinotti, R., et al., J. Chromatogr., 269: 81, (1983).
• J. Chromatogr., 269, 81 (1983)
• J. Chromatogr., 309, 403 (1983)