AG000W77

1314406-46-6 | 1H-Indole-1-carboxylic acid, 3-bromo-6-fluoro-, 1,1-dimethylethyl ester

AG000W77

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CAS Number	1314406-46-6
Catalog Number	AG000W77(AGN-PC-0WA4CR)
Chemical Name	1H-Indole-1-carboxylic acid, 3-bromo-6-fluoro-, 1,1-dimethylethyl ester
IUPAC Name	tert-butyl 3-bromo-6-fluoroindole-1-carboxylate
InChI	InChI=1S/C13H13BrFNO2/c1-13(2,3)18-12(17)16-7-10(14)9-5-4-8(15)6-11(9)16/h4-7H,1-3H3
InChI Key	MAERWTKKEZHNEC-UHFFFAOYSA-N
MDL Number	MFCD19442769
Molecular Formula	C13H13BrFNO2
Molecular Weight	314.1502
SMILES	CC(C)(C)OC(=O)N1C=C(Br)C2=C1C=C(F)C=C2
Synonyms	1-Boc-3-bromo-6-fluoroindole, 1314406-46-6, tert-Butyl 3-bromo-6-fluoro-1H-indole-1-carboxylate, C13H13BrFNO2, SCHEMBL17097201, MAERWTKKEZHNEC-UHFFFAOYSA-N, KS-00000DI5, 5078AJ, MFCD19442769, ZINC90635736, AKOS022183129, FCH2789478, TRA0031231, AS-31962, SY014596, AJ-129046, AX8268507, TC-306669, FT-0756702, K-4108, MFCD19442769 (97+%), TERT-BUTYL 3-BROMO-6-FLUOROINDOLE-1-CARBOXYLATE, 3-bromo-6-fluoro-indole-1-carboxylic acid tert-butyl ester, 1H-Indole-1-carboxylic acid, 3-bromo-6-fluoro-, 1,1-dimethylethyl ester, 3-Bromo-6-fluoro-1H-indole-1-carboxylic acid 1,1-dimethylethyl ester, 72804-96-7,

Complexity	331
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Exact Mass	313.011g/mol
Formal Charge	0
Heavy Atom Count	18
Hydrogen Bond Acceptor Count	3
Hydrogen Bond Donor Count	0
Isotope Atom Count	0
Molecular Weight	314.154g/mol
Monoisotopic Mass	313.011g/mol
Rotatable Bond Count	2
Topological Polar Surface Area	31.2A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	4.1

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class
Hazard statements	H302-H315-H320-H335
Packing Group
Precautionary statements	P264-P270-P301+P312-P330
UN Code

Certificate of Analysis

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