4-Phenyl-1-(2H)-phthalazinone - CAS 5004-45-5

Catalog:	BB026904
Product Name:	4-Phenyl-1-(2H)-phthalazinone
CAS:	5004-45-5
Synonyms:	4-phenyl-2H-phthalazin-1-one

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Computed Properties

IUPAC Name:	4-phenyl-2H-phthalazin-1-one
Description:	4-Phenyl-1-(2H)-phthalazinone (CAS# 5004-45-5) is a useful research chemical.
Molecular Weight:	222.24
Molecular Formula:	C14H10N2O
Canonical SMILES:	C1=CC=C(C=C1)C2=NNC(=O)C3=CC=CC=C32
InChI:	InChI=1S/C14H10N2O/c17-14-12-9-5-4-8-11(12)13(15-16-14)10-6-2-1-3-7-10/h1-9H,(H,16,17)
InChI Key:	XCJLBNVENUPHEA-UHFFFAOYSA-N
Boiling Point:	406.4 ℃ at 760 mmHg
Density:	1.193 g/cm³
Solubility:	4.4 [ug/mL] (The mean of the results at pH 7.4)
MDL:	MFCD00098272
LogP:	2.59010

Publication Number	Title	Priority Date
CN-111697244-A	Nitrogen-rich porous carbon coated nano Co3O4Oxygen reduction catalyst and process for producing the same	20200629
CN-108359116-A	A kind of lithium ion sieve exchanges membrane preparation method and products thereof	20180202
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CN-111542515-A	TOLL-like receptor 8(TLR8) specific antagonist and preparation method and application thereof	20171030
US-2021179621-A1	Toll-Like Receptor 8 (TLR8) Specific Antagonists and Methods of Making and Uses Thereof	20171030

PMID	Publication Date	Title	Journal
16421865	20060301	Fragmentation and skeletal rearrangements of 2-arylylamino-5-aryl-1,3,4-oxadiazoles and their noncovalent complexes with cobalt cation and cyclodextrin studied by mass spectrometry	Journal of mass spectrometry : JMS

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GHS Hazard Statement:	H315 (100%): 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:	331
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	222.079312947
Formal Charge:	0
Heavy Atom Count:	17
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	222.079312947
Rotatable Bond Count:	1
Topological Polar Surface Area:	41.5 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	2.7