N-Benzyl-2-nitroaniline - CAS 5729-06-6

Catalog:	BB029631
Product Name:	N-Benzyl-2-nitroaniline
CAS:	5729-06-6
Synonyms:	2-nitro-N-(phenylmethyl)aniline; N-benzyl-2-nitroaniline

Technical Data

Patents

Computed Properties

IUPAC Name:	N-benzyl-2-nitroaniline
Description:	N-Benzyl-2-nitroaniline (CAS# 5729-06-6) is a useful research chemical.
Molecular Weight:	228.25
Molecular Formula:	C13H12N2O2
Canonical SMILES:	C1=CC=C(C=C1)CNC2=CC=CC=C2[N+](=O)[O-]
InChI:	InChI=1S/C13H12N2O2/c16-15(17)13-9-5-4-8-12(13)14-10-11-6-2-1-3-7-11/h1-9,14H,10H2
InChI Key:	LAOUKNRSKBRAMQ-UHFFFAOYSA-N
Boiling Point:	382.3 °C at 760 mmHg
Density:	1.258 g/cm³
LogP:	3.80310

Publication Number	Title	Priority Date
CN-111704579-A	Benzimidazole compound synthesis method based on iron-catalyzed redox coupling reaction	20200409
CN-109071446-A	The organic reaction carried out in aqueous solution in the presence of hydroxy alkyl (alkyl) cellulose or alkylcellulose	20160129
EP-3408258-A1	Organic reactions carried out in aqueous solution in the presence of a hydroxyalkyl(alkyl)cellulose or an alkylcellulose	20160129
EP-3408258-B1	Organic reactions carried out in aqueous solution in the presence of a hydroxyalkyl(alkyl)cellulose or an alkylcellulose	20160129
US-2017217850-A1	Organic reactions carried out in aqueous solution in the presence of a hydroxyalkyl(alkyl)cellulose or an alkylcellulose	20160129

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Complexity:	246
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	228.08987763
Formal Charge:	0
Heavy Atom Count:	17
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	228.08987763
Rotatable Bond Count:	3
Topological Polar Surface Area:	57.8
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	3.7