4-Nitrochalcone - CAS 1222-98-6

Name: 4-Nitrochalcone
Brand: BOC Sciences
Rating: 5 (1 reviews)

Catalog:	BB005387
Product Name:	4-Nitrochalcone
CAS:	1222-98-6
Synonyms:	(E)-3-(4-nitrophenyl)-1-phenylprop-2-en-1-one

Technical Data

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Computed Properties

IUPAC Name:	(E)-3-(4-nitrophenyl)-1-phenylprop-2-en-1-one
Description:	4-Nitrochalcone (CAS# 1222-98-6 ) is a useful research chemical.
Molecular Weight:	253.25
Molecular Formula:	C15H11NO3
Canonical SMILES:	C1=CC=C(C=C1)C(=O)C=CC2=CC=C(C=C2)[N+](=O)[O-]
InChI:	InChI=1S/C15H11NO3/c17-15(13-4-2-1-3-5-13)11-8-12-6-9-14(10-7-12)16(18)19/h1-11H/b11-8+
InChI Key:	WDZGGAFMGIOIQS-DHZHZOJOSA-N
Boiling Point:	399.2 °C at 760 mmHg
Purity:	> 95.0 % (GC)
Density:	1.255 g/cm³
Solubility:	Insoluble in water
Appearance:	Yellow crystalline
MDL:	MFCD00007382
LogP:	4.01410

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Related Functional Groups

Carbonyl Compounds

[89908-23-6]C23H22N2O5
2-Propenoic acid, 2-(3',3'-dimethyl-6-nitrospiro[2H-1-benzopyran-2,2'-[2H]indol]-1'(3'H)-yl)ethyl ester
[51493-02-8]C5H10ClNO
N-Methyl-N-propylcarbamoyl Chloride
[1035840-45-9]C14H16N2O4
1-(5-Methoxy-1,3-benzoxazol-2-yl)piperidine-3-carboxylic acid
[865774-78-3]C16H21F2NO2
2-(6,8-difluoro-1,2,3,4-tetrahydro-naphthalen-2-ylamino)-pentanoic acid methyl ester
[438616-66-1]C14H20N2O
2-(4-Tert-Butylphenyl)cyclopropanecarbohydrazide
[104496-91-5]C7H9N3OS
2-(Pyridin-2-ylthio)acetohydrazide

GHS Hazard Statement:	H315 (85.71%): Causes skin irritation [Warning Skin corrosion/irritation]
Precautionary Statement:	P201, P202, P261, P264, P271, P273, P280, P281, P302+P352, P304+P340, P305+P351+P338, P308+P313, P312, P321, P332+P313, P337+P313, P362, P391, P403+P233, P405, and P501
Signal Word:	Warning

Publication Number	Title	Priority Date
CN-110204474-B	Method for synthesizing tetra-substituted NH-pyrrole compound	20190612
WO-2020146636-A1	Compounds and methods for treating or preventing heart failure	20190109
CN-109438264-B	Polysubstituted indenamine derivative and preparation method thereof	20181127
CN-104030984-B	A kind of preparation method of pyrazole derivatives	20140606
US-2014171503-A1	Nuclear receptor modulators and their use for the treatment and prevention of cancer	20110615

PMID	Publication Date	Title	Journal
25278230	20141101	Design, synthesis and exploring the quantitative structure-activity relationship of some antioxidant flavonoid analogues	Bioorganic & medicinal chemistry letters
22658085	20120801	Synthesis and in vitro evaluation of novel tetrazole embedded 1,3,5-trisubstituted pyrazoline derivatives as Entamoeba histolytica growth inhibitors	European journal of medicinal chemistry
22310230	20120301	Methoxychalcone inhibitors of androgen receptor translocation and function	Bioorganic & medicinal chemistry letters
19781950	20091015	Discovery and structure-activity relationship analysis of Staphylococcus aureus sortase A inhibitors	Bioorganic & medicinal chemistry
19155103	20090701	DNA-targeting pyrroloquinoline-linked butenone and chalcones: synthesis and biological evaluation	European journal of medicinal chemistry

Complexity:	345
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	1
Exact Mass:	253.07389321
Formal Charge:	0
Heavy Atom Count:	19
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	253.07389321
Rotatable Bond Count:	3
Topological Polar Surface Area:	62.9 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	2.9