4-(bromomethyl)-7-methoxy-2H-chromen-2-one

• ChemBase编号: 92123
• 分子式: C11H9BrO3
• 平均质量: 269.09136
• 单一同位素质量: 267.97350615
• SMILES: o1c(=O)cc(c2c1cc(cc2)OC)CBr
• Canonical SMILES: COc1ccc2c(c1)oc(=O)cc2CBr
• InChI: InChI=1S/C11H9BrO3/c1-14-8-2-3-9-7(6-12)4-11(13)15-10(9)5-8/h2-5H,6H2,1H3
• InChIKey: CTENSLORRMFPDH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(bromomethyl)-7-methoxy-2H-chromen-2-one
• IUPAC传统名: 4-(bromomethyl)-7-methoxychromen-2-one
• 别名: 4-溴甲基-7-甲氧基香豆素; 4-Bromomethyl-7-methoxycoumarin; 4-(Bromomethyl)-7-methoxy-2H-1-benzopyran-2-one; 4-(Bromomethyl)-7-methoxy-2H-chromen-2-one; 7-Methoxy-4-(bromomethyl)coumarin; 4-(Bromomethyl)-7-methoxycoumarin; BMC; Br-Mmc; 4-BROMOMETHYL-7-METHOXYCOUMARIN

登记号

• CAS号: 35231-44-8
• EC号: 252-448-3
• MDL号: MFCD00006869
• Beilstein号: 187211
• PubChem SID: 162078821; 24854087
• PubChem CID: 121894

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.184399
• LogD (pH = 7.4): 2.184399
• Log P: 2.184399
• 摩尔折射率: 60.103 cm^3
• 极化性: 22.83464 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: Acetone; DMSO
• 外观: Off-White to Light Green-Yellow Solid
• 熔点: 213-215 °C(lit.); 214-217°C; 214-217°C
• 荧光: λex 322 nm; λem 395 nm (after derivatization)

安全信息

• 保存条件: 2-8°C, Protect from light; Amber Vial, -20°C Freezer, Under Inert Atmosphere
• 欧盟危险性物质标志: 刺激性(Irritant) (Xi); 有害性(Harmful) (Xn)
• 德国WGK号: 3
• 危险公开号: 22-36/37/38; R:36
• 安全公开号: 26; S:26
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H302-H315-H319-H335
• GHS警示性声明: 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: 97%
• Empirical Formula (Hill Notation): C11H9BrO3

详细说明

MP Biomedicals - 02150519

Recommended as a detecting or labeling reagent for fats and carboxylic acid in TLC or HPLC.

Apollo Scientific Ltd - OR8540T

Used for derivatization, TLC & HPLC separation, & fluorometric analysis of a wide range of naturally occuring acids, including bile & thromboxane B2

Sigma Aldrich - 235202

Application
用于各种天然存在的酸，包括胆汁和血栓烷 B2 的衍生化反应、TLC 和 HPLC 分离以及荧光分析。
脂肪酸的荧光标记。
包装
1, 5 g in glass bottle

Toronto Research Chemicals - B685400

Used for derivatization, TLC and HPLC separation, and fluorometric analysis of a wide range of naturally occurring acids, including bile and thromboxane B2.

参考文献

• W. Dunges, Chromatographia , 9 : 624, (1976)
• W. Dunges, Anal. Chem. , 49 : 442, (1977).
• Clin. Chim. Acta., 214, 195 (1993)
• Anal. Lett., 26, 429 (1993)