Name: 4-BROMOMETHYL-6,7-DIMETHOXYCOUMARIN
SKU: 88404-25-5

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Basic Information

Molecular Structure:
CAS No.:	88404-25-5
Name:	4-BROMOMETHYL-6,7-DIMETHOXYCOUMARIN

Formula:	C₁₂H₁₁BrO₄
Molecular Weight:	299.12
Synonyms:	4-Bromomethyl-6,7-dimethoxycoumarin;
Density:	1.515 g/cm³
Melting Point:	212-216 °C(lit.)
Boiling Point:	417.1 °C at 760 mmHg
Flash Point:	206 °C
Solubility:	Insoluble in water.
Appearance:	light greenish-yellow powder
Hazard Symbols:	Xn,C
Risk Codes:	22-36/37/38
Safety:	26
Transport Information:	UN 1759
PSA:	48.67000
LogP:	2.70510

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Specification

This chemical is called 2H-1-Benzopyran-2-one, 4-(bromomethyl)-6,7-dimethoxy-, and its systematic name is 4-(Bromomethyl)-6,7-dimethoxy-2H-chromen-2-one. With the CAS registry number of 88404-25-5, its product categories are Fluorescent Labels and Indicators; Analytical Chemistry; Carboxyl Group Labeling Reagents for Fluorescence HPLC; Fluorescence Detection (HPLC Labeling Reagents); HPLC Labeling Reagents; Fluorescent Labels & Indicators; CoumarinsDerivatization Reagents HPLC; HalogenatedFluorescent Probes, Labels, Particles and Stains; Building Blocks; CoumarinsHeterocyclic Building Blocks; Fluorescence; Fluorescent Labels; Halogenated Heterocycles; Heterocyclic Building Blocks; Other Fluorescent Labels.

Other characteristics of the 2H-1-Benzopyran-2-one, 4-(bromomethyl)-6,7-dimethoxy- can be summarised as followings: (1)ACD/LogP: 2.70; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.7; (4)ACD/LogD (pH 7.4): 2.7; (5)ACD/BCF (pH 5.5): 66.18; (6)ACD/BCF (pH 7.4): 66.18; (7)ACD/KOC (pH 5.5): 699.65; (8)ACD/KOC (pH 7.4): 699.65; (9)#H bond acceptors: 4; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 44.76 Å²; (13)Index of Refraction: 1.578; (14)Molar Refractivity: 65.54 cm³; (15)Molar Volume: 197.3 cm³; (16)Polarizability: 25.98×10^-24cm³; (17)Surface Tension: 45.3 dyne/cm; (18)Density: 1.515 g/cm³; (19)Flash Point: 206 °C; (20)Enthalpy of Vaporization: 67.04 kJ/mol; (21)Boiling Point: 417.1 °C at 760 mmHg; (22)Vapour Pressure: 3.65E-07 mmHg at 25°C.

Uses of this chemical: The 6,7-dimethoxy-4-methyl-chromen-2-one could be obtained by the reactant of 2H-1-Benzopyran-2-one, 4-(bromomethyl)-6,7-dimethoxy-. This reaction needs the reagents of poly(phenylsilane), AIBN, and the solvent of benzene-d6. The yield is 90 %. This reaction should be taken sealed for 3 hours at the temperature of 82-85 °C.

When you are using this chemical, please be cautious about it as the following: This chemical is harmful if swallowed. It's irritating to eyes, respiratory system and skin. In case of contacting with eyes, rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure:
1.SMILES: BrCC=1c2c(OC(=O)C=1)cc(OC)c(OC)c2
2.InChI: InChI=1/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
3.InChIKey: JGODLBJJCNQFII-UHFFFAOYAP