CAS No.110811-31-9,4-BROMO-1-(TERT-BUTOXYCARBONYL)-1H-INDOLE-3-CARBOXYLIC ACID Suppliers

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Basic Information

Molecular Structure:
CAS No.:	110811-31-9
Name:	4-BROMO-1-(TERT-BUTOXYCARBONYL)-1H-INDOLE-3-CARBOXYLIC ACID
Article Data:	3

Formula:	C₉H₆BrNO₂
Molecular Weight:	340.17
Synonyms:	4-Bromo-1H-indole-3-carboxylic acid;
Density:	1.838 g/cm³
Melting Point:	137-138 °C
Boiling Point:	470.9 °C at 760 mmHg
Flash Point:	238.6 °C
Risk Codes:	Harmful:; "> Harmful:;
PSA:	53.09000
LogP:	2.62860

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Specification

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 %.

The 1H-Indole-3-carboxylicacid, 4-bromo- can be obtained by 4-Bromo-3-indolecarbaldehyde.

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