CAS No.6326-79-0,6-Bromoisatin Suppliers

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Basic Information

Molecular Structure:
CAS No.:	6326-79-0
Name:	6-Bromoisatin
Article Data:	1

Formula:	C₈H₄BrNO₂
Molecular Weight:	226.029
Synonyms:	Indole-2,3-dione,6-bromo- (8CI);6-Bromo-1H-indole-2,3-dione;6-Bromoindole-2,3-dione;6-Bromoindoline-2,3-dione;6-Bromoisatin;NSC 30748;
EINECS:	678-162-2
Density:	1.826 g/cm³
Melting Point:	274 °C
Appearance:	Orange powder
Hazard Symbols:	Xi
Risk Codes:	22-24/25
Safety:	22-24/25-36/37/39-26
PSA:	46.17000
LogP:	1.72190

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Specification

The 6-Bromoisatin is an organic compound with the formula C₈H₄BrNO₂. The IUPAC name of this chemcial is 6-bromo-1H-indole-2,3-dione. With the CAS registry number 6326-79-0, it is also named as 1H-Indole-2,3-dione, 6-bromo-. The product's categories are Indane / Indanone and Derivatives; Halides; Aminomethyl's; Phenyls & Phenyl-Het; Heterocyclic Compounds; Indoles; Simple Indoles; Heterocycles; Fused Ring Systems. It is orange powder which is used as antimicrobial. Besides, people should not breathe dust and avoid contact with skin and eyes.

The other characteristics of this product can be summarized as: (1)ACD/LogP: 1.77; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.77; (4)ACD/LogD (pH 7.4): 1.75; (5)ACD/BCF (pH 5.5): 12.93; (6)ACD/BCF (pH 7.4): 12.48; (7)ACD/KOC (pH 5.5): 217.44; (8)ACD/KOC (pH 7.4): 209.81; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 37.38 Å²; (13)Index of Refraction: 1.649; (14)Molar Refractivity: 45.11 cm³; (15)Molar Volume: 123.7 cm³; (16)Polarizability: 17.88×10^-24 cm³; (17)Surface Tension: 58.4 dyne/cm; (18)Density: 1.826 g/cm³.

Uses of 6-Bromoisatin: It can react with (2-methoxy-phenyl)-acetic acid to get 7-bromo-3-(2-methoxyphenyl)-2-oxo-1,2-dihydroquinoline-4-carboxylic acid. This reaction needs reagent sodium acetate at temperature of 200 - 230 °C. The reaction time is 50 min. The yield is 81%.

6-Bromoisatin can react with (2-methoxy-phenyl)-acetic acid to get 7-bromo-3-(2-methoxyphenyl)-2-oxo-1,2-dihydroquinoline-4-carboxylic acid

People can use the following data to convert to the molecule structure.
1. SMILES:Brc1ccc2c(c1)NC(=O)C2=O
2. InChI:InChI=1/C8H4BrNO2/c9-4-1-2-5-6(3-4)10-8(12)7(5)11/h1-3H,(H,10,11,12)
3. InChIKey:HVPQMLZLINVIHW-UHFFFAOYAI