tert-Butyl 3,4,5-trimethyl-2-pyrrolecarboxylate - CAS 50634-31-6

Catalog:	BB027153
Product Name:	tert-Butyl 3,4,5-trimethyl-2-pyrrolecarboxylate
CAS:	50634-31-6
Synonyms:	tert-butyl 3,4,5-trimethyl-1H-pyrrole-2-carboxylate

Technical Data

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Computed Properties

IUPAC Name:	tert-butyl 3,4,5-trimethyl-1H-pyrrole-2-carboxylate
Description:	tert-Butyl 3,4,5-trimethyl-2-pyrrolecarboxylate (CAS# 50634-31-6) is a useful research chemical.
Molecular Weight:	209.28
Molecular Formula:	C12H19NO2
Canonical SMILES:	CC1=C(NC(=C1C)C(=O)OC(C)(C)C)C
InChI:	InChI=1S/C12H19NO2/c1-7-8(2)10(13-9(7)3)11(14)15-12(4,5)6/h13H,1-6H3
InChI Key:	JPUCLUDOOSRGFH-UHFFFAOYSA-N
Boiling Point:	316.3 °C at 760 mmHg
Density:	1.025 g/cm³
Appearance:	White to tan solid
MDL:	MFCD00010682
LogP:	2.89520

Publication Number	Title	Priority Date
AU-3737301-A	Organometallic compound useful as cocatalyst for polymerizing olefins	20000224
AU-783058-B2	Organometallic compound useful as cocatalyst for polymerizing olefins	20000224
CA-2370799-A1	Organometallic compound useful as cocatalyst for polymerizing olefins	20000224
DE-60103702-T2	Organometallic compounds used as cocatalyst in the polymerization of olefins	20000224
EP-1173445-A1	Organometallic compound useful as cocatalyst for polymerizing olefins	20000224

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Related Functional Groups

Pyrroles

[78540-03-1]
1-phenyl-1H-pyrrole-2-carboxylic acid
[1375064-62-2]
Ethyl 2-Bromopyrrole-1-carboxylate
[168102-05-4]
Ethyl 3-Fluoropyrrole-2-carboxylate
[473401-82-0]
1-(tert-Butyl) 2,5-dimethyl 1H-pyrrole-1,2,5-tricarboxylate
[2051-97-0]
N-Benzylpyrrole
[5176-27-2]
N-Boc-pyrrole

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GHS Hazard Statement:	H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
Precautionary Statement:	P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, and P501
Signal Word:	Warning

Complexity:	245
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	209.141578849
Formal Charge:	0
Heavy Atom Count:	15
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	209.141578849
Rotatable Bond Count:	3
Topological Polar Surface Area:	42.1 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	3