AG001UPN

16420-39-6 | 1H-Pyrrole-3-carboxylic acid, 5-bromo-, methyl ester

AG001UPN

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CAS Number	16420-39-6
Catalog Number	AG001UPN(AGN-PC-041AUN)
Chemical Name	1H-Pyrrole-3-carboxylic acid, 5-bromo-, methyl ester
IUPAC Name	methyl 5-bromo-1H-pyrrole-3-carboxylate
InChI	InChI=1S/C6H6BrNO2/c1-10-6(9)4-2-5(7)8-3-4/h2-3,8H,1H3
InChI Key	XFBMRYPQVXPYQB-UHFFFAOYSA-N
MDL Number	MFCD09841652
Molecular Formula	C6H6BrNO2
Molecular Weight	204.0213
SMILES	COC(=O)C1=CNC(Br)=C1
Synonyms	Methyl 5-bromo-1H-pyrrole-3-carboxylate, 16420-39-6, Methyl 5-Bromo-3-pyrrolecarboxylate, 1H-Pyrrole-3-carboxylic acid, 5-bromo-, methyl ester, 5-Bromo-1H-pyrrole-3-carboxylic acid methyl ester, SCHEMBL1156046, CTK4D1748, KS-00000BFG, DTXSID00632087, XFBMRYPQVXPYQB-UHFFFAOYSA-N, Methyl5-Bromo-3-pyrrolecarboxylate, 8344AA, ANW-71896, MFCD09841652, ZINC37593621, AKOS015903647, CS-W006282, TRA0061576, 2-Bromo-4-(methoxycarbonyl)-1H-pyrrole, AJ-94068, AK-63235, AM803294, CJ-19057, DS-15206, SC-48646, SY006285, AB1000746, ST2413438, TC-160641, 4CH-016338, FT-0699354, K-5123, MFCD09841652 (97+%), I14-17650, null, C6H6BrNO2,

Complexity	140
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Exact Mass	202.958g/mol
Formal Charge	0
Heavy Atom Count	10
Hydrogen Bond Acceptor Count	2
Hydrogen Bond Donor Count	1
Isotope Atom Count	0
Molecular Weight	204.023g/mol
Monoisotopic Mass	202.958g/mol
Rotatable Bond Count	2
Topological Polar Surface Area	42.1A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	1.6

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class
Hazard statements	H315-H319-H335
Packing Group
Precautionary statements	P261-P305+P351+P338
UN Code

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