1-(4-Nitrophenyl)-2-propanone - CAS 5332-96-7

Catalog:	BB028146
Product Name:	1-(4-Nitrophenyl)-2-propanone
CAS:	5332-96-7
Synonyms:	1-(4-nitrophenyl)-2-propanone; 1-(4-nitrophenyl)propan-2-one

Technical Data

Patents

Computed Properties

IUPAC Name:	1-(4-nitrophenyl)propan-2-one
Description:	1-(4-Nitrophenyl)-2-propanone (CAS# 5332-96-7) is a useful research chemical compound.
Molecular Weight:	179.17
Molecular Formula:	C9H9NO3
Canonical SMILES:	CC(=O)CC1=CC=C(C=C1)[N+](=O)[O-]
InChI:	InChI=1S/C9H9NO3/c1-7(11)6-8-2-4-9(5-3-8)10(12)13/h2-5H,6H2,1H3
InChI Key:	GEWWCWZGHNIUBW-UHFFFAOYSA-N
Boiling Point:	307.5 °C at 760 mmHg
Density:	1.212 g/cm³
MDL:	MFCD00051518
LogP:	2.24950

Publication Number	Title	Priority Date
CN-111440188-A	Preparation method of Relugol (Relugolix) key intermediate	20200410
CN-110590529-A	Preparation method of 1-aryl-2-acetone compound	20190925
WO-2021018105-A1	Substituted pyrimidinedione compounds and uses thereof	20190729
WO-2020204733-A1	A solvent drying composition and processes therfor	20190403
TW-202104480-A	A solvent drying composition and processes therfor	20190403

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Complexity:	201
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	179.058243149
Formal Charge:	0
Heavy Atom Count:	13
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	179.058243149
Rotatable Bond Count:	2
Topological Polar Surface Area:	62.9
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.8