N-Benzylpyrrole - CAS 2051-97-0

Catalog:	BB016036
Product Name:	N-Benzylpyrrole
CAS:	2051-97-0
Synonyms:	1-benzylpyrrole

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Computed Properties

IUPAC Name:	1-benzylpyrrole
Description:	N-Benzylpyrrole (CAS# 2051-97-0) is a useful research chemical compound.
Molecular Weight:	157.21
Molecular Formula:	C11H11N
Canonical SMILES:	C1=CC=C(C=C1)CN2C=CC=C2
InChI:	InChI=1S/C11H11N/c1-2-6-11(7-3-1)10-12-8-4-5-9-12/h1-9H,10H2
InChI Key:	FNEQHKCQXDKYEO-UHFFFAOYSA-N
Boiling Point:	90 °C
Melting Point:	15 °C
Purity:	> 96.0 % (GC)
Density:	1.03 g/cm³
Appearance:	Clear to pale yellow to deep yellow liquid
MDL:	MFCD00963301
LogP:	2.53640

Publication Number	Title	Priority Date
CN-112133945-A	Sulfonated poly (benzyl pyrrole) proton exchange membrane and preparation method thereof	20200923
CN-112133945-B	Sulfonated poly (benzyl pyrrole) proton exchange membrane and preparation method thereof	20200923
EP-3892602-A1	Method for the preparation of deuterated or tritiated compounds	20200408
CN-113073346-A	Electrochemical method for simultaneously preparing o-diol and pyrrole methoxylation products	20200106
WO-2021127404-A1	Tricyclic pyridones and pyrimidones	20191220

PMID	Publication Date	Title	Journal
18226912	20080315	Molecular modeling studies of N-substituted pyrrole derivatives--potential HIV-1 gp41 inhibitors	Bioorganic & medicinal chemistry
14684313	20040105	An efficient synthesis of N3,4-diphenyl-5-(4-fluorophenyl)-2-isopropyl-1H-3-pyrrolecarboxamide, a key intermediate for atorvastatin synthesis	Bioorganic & medicinal chemistry letters

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Related Functional Groups

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Farinomalein
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N-Allylmaleimide
[73286-70-1]
N-Boc-2,5-dihydro-1H-pyrrole

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GHS Hazard Statement:	H315 (97.44%): 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:	121
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	157.089149355
Formal Charge:	0
Heavy Atom Count:	12
Hydrogen Bond Acceptor Count:	0
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	157.089149355
Rotatable Bond Count:	2
Topological Polar Surface Area:	4.9 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	2.7