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Name |
1H-Indole-3-carboxylicacid, 4-bromo- |
EINECS | N/A |
CAS No. | 110811-31-9 | Density | 1.838 g/cm3 |
PSA | 53.09000 | LogP | 2.62860 |
Solubility | N/A | Melting Point |
137-138 °C |
Formula | C9H6BrNO2 | Boiling Point | 470.9 °C at 760 mmHg |
Molecular Weight | 340.17 | Flash Point | 238.6 °C |
Transport Information | N/A | Appearance | N/A |
Safety | Risk Codes |
Harmful:; |
|
Molecular Structure | Hazard Symbols | N/A | |
Synonyms |
4-Bromo-1H-indole-3-carboxylic acid; |
Article Data | 3 |
The 1H-Indole-3-carboxylicacid, 4-bromo-, with the CAS registry number 110811-31-9, is also known as 4-Bromo-indole-3-carboxylic acid. This chemical's molecular formula is C9H6BrNO2 and molecular weight is 240.06. What's more, its systematic name is 4-Bromo-1H-indole-3-carboxylic acid.
Physical properties about 1H-Indole-3-carboxylicacid, 4-bromo- are: (1)ACD/LogP: 2.76; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.93; (4)ACD/BCF (pH 5.5): 1.1; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 11.26; (7)ACD/KOC (pH 7.4): 1; (8)#H bond acceptors: 3; (9)#H bond donors: 2; (10)#Freely Rotating Bonds: 1; (11)Polar Surface Area: 53.09 Å2; (12)Index of Refraction: 1.749; (13)Molar Refractivity: 53.14 cm3; (14)Molar Volume: 130.5 cm3; (15)Polarizability: 21.06×10-24 cm3; (16)Surface Tension: 74.2 dyne/cm; (17)Density: 1.838 g/cm3; (18)Flash Point: 238.6 °C; (19)Enthalpy of Vaporization: 77.28 kJ/mol; (20)Boiling Point: 470.9 °C at 760 mmHg; (21)Vapour Pressure: 1.13E-09 mmHg at 25 °C.
Preparation of 1H-Indole-3-carboxylicacid, 4-bromo-: this chemical is prepared by 4-Bromo-3-indolecarbaldehyde. The reaction needs reagent Soddium chlorite, 2-methylbutene. The yield is about 86 %.
You can still convert the following datas into molecular structure:
(1) SMILES: OC(=O)c2cnc1cccc(Br)c12
(2) InChI: InChI=1/C9H6BrNO2/c10-6-2-1-3-7-8(6)5(4-11-7)9(12)13/h1-4,11H,(H,12,13)
(3) InChIKey: GJQQLCJFHKJARJ-UHFFFAOYAF