CAS No.348640-11-9,3-BROMO-5-METHOXYINDOLE-1-CARBOXYLIC ACID TERT-BUTYL ESTER Suppliers

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Basic Information

Molecular Structure:
CAS No.:	348640-11-9
Name:	3-BROMO-5-METHOXYINDOLE-1-CARBOXYLIC ACID TERT-BUTYL ESTER
Article Data:	1

Formula:	C₁₄H₁₆BrNO₃
Molecular Weight:	326.19
Synonyms:	3-Bromo-5-methoxyindole-1-carboxylicacid tert-butyl ester;
Density:	1.379 g/cm³
Boiling Point:	403.846 °C at 760 mmHg
Flash Point:	198.039 °C
Hazard Symbols:	Xi
PSA:	40.46000
LogP:	4.19560

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Specification

The 1H-Indole-1-carboxylicacid, 3-bromo-5-methoxy-, 1, 1-dimethylethyl ester, with the CAS registry number of 348640-11-9, is also known as 3-Bromo-5-methoxyindole-1-carboxylic acid tert-butyl ester. This chemical's molecular formula is C₁₄H₁₆BrNO₃ and molecular weight is 326.19. What's more, its IUPAC name is tert-Butyl 3-bromo-5-methoxyindole-1-carboxylate.

Physical properties about 1H-Indole-1-carboxylicacid, 3-bromo-5-methoxy-, 1, 1-dimethylethyl ester are: (1)ACD/LogP: 5.37; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 5; (4)ACD/LogD (pH 7.4): 5; (5)ACD/BCF (pH 5.5): 7094; (6)ACD/BCF (pH 7.4): 7094; (7)ACD/KOC (pH 5.5): 19864; (8)ACD/KOC (pH 7.4): 19864; (9)#H bond acceptors: 4; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 40.46 Å²; (13)Index of Refraction: 1.564; (14)Molar Refractivity: 76.902 cm³; (15)Molar Volume: 236.51 cm³; (16)Polarizability: 30.486×10^-24 cm³; (17)Surface Tension: 39.195 dyne/cm; (18)Density: 1.379 g/cm³; (19)Flash Point: 198.039 °C; (20)Enthalpy of Vaporization: 65.52 kJ/mol; (21)Boiling Point: 403.846 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: CC(C)(C)OC(=O)n1cc(c2c1ccc(c2)OC)Br
(2) InChI: InChI=1/C14H16BrNO3/c1-14(2,3)19-13(17)16-8-11(15)10-7-9(18-4)5-6-12(10)16/h5-8H,1-4H3
(3) InChIKey: DCTZDUWRIAYEIF-UHFFFAOYAL