N-Methylpyrrole - CAS 96-54-8

Catalog:	BB041988
Product Name:	N-Methylpyrrole
CAS:	96-54-8
Synonyms:	1-methylpyrrole

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Computed Properties

IUPAC Name:	1-methylpyrrole
Description:	N-Methylpyrrole (CAS# 96-54-8) is a useful research chemical.
Molecular Weight:	81.12
Molecular Formula:	C5H7N
Canonical SMILES:	CN1C=CC=C1
InChI:	InChI=1S/C5H7N/c1-6-4-2-3-5-6/h2-5H,1H3
InChI Key:	OXHNLMTVIGZXSG-UHFFFAOYSA-N
Boiling Point:	111-114 °C
Melting Point:	-57.00 °C at 760.00 mm Hg
Flash Point:	16 °C
Density:	0.91 g/cm³
Solubility:	1.206e+004 mg/L at 25 °C (est)
Appearance:	Colorless liquid
Storage:	Keep in dark place, Inert atmosphere, Room temperature
LogP:	1.02510
Vapor Pressure:	21.4 [mmHg]

Publication Number	Title	Priority Date
CN-113345717-A	Capacitor cathode material, preparation method and application thereof	20210521
CN-113201147-A	Synthesis and application of two-dimensional porphyrin MOFs material	20210519
CN-113185701-A	Metal porphyrin-based porous polymer, preparation thereof and application thereof in catalyzing addition reaction of carbon dioxide and epoxide ring	20210428
CN-113117753-A	Hydrophobic catalyst, preparation method thereof and preparation method of beta-ionone	20210401
CN-113200905-A	Chiral indolone derivative and synthesis method thereof	20210331

PMID	Publication Date	Title	Journal
22906488	20120903	Constructing sandwich-type rare earth double-decker complexes with N-confused porphyrinato and phthalocyaninato ligands	Inorganic chemistry
22920120	20120821	Fish-Bite structure by three-dimensional hydrogen-bond acceptor: IR spectroscopy of pyrrole and N-methylpyrrole binary clusters	The Journal of chemical physics
22425029	20120601	Precursors and nitrogen origins of trichloronitromethane and dichloroacetonitrile during chlorination/chloramination	Chemosphere
22146828	20120207	Synthesis of directly linked diazine isosteres of pyrrole-polyamide that photochemically cleave DNA	Organic & biomolecular chemistry
22532842	20120101	Allosteric analysis of glucocorticoid receptor-DNA interface induced by cyclic Py-Im polyamide: a molecular dynamics simulation study	PloS one

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GHS Hazard Statement:	H302 (89.94%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement:	P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P340, P312, P321, P330, P332+P313, P362, P403+P233, P405, and P501
Signal Word:	Warning

Complexity:	37.2
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	81.057849228
Formal Charge:	0
Heavy Atom Count:	6
Hydrogen Bond Acceptor Count:	0
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	81.057849228
Rotatable Bond Count:	0
Topological Polar Surface Area:	4.9 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.2