2-Trichloromethyl-4(3H)-quinazolinone - CAS 5558-95-2

Catalog:	BB029105
Product Name:	2-Trichloromethyl-4(3H)-quinazolinone
CAS:	5558-95-2
Synonyms:	2-(trichloromethyl)-3H-quinazolin-4-one

Technical Data

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Computed Properties

IUPAC Name:	2-(trichloromethyl)-3H-quinazolin-4-one
Description:	2-Trichloromethyl-4(3H)-quinazolinone (CAS# 5558-95-2) is a useful research chemical.
Molecular Weight:	263.51
Molecular Formula:	C9H5Cl3N2O
Canonical SMILES:	C1=CC=C2C(=C1)C(=O)NC(=N2)C(Cl)(Cl)Cl
InChI:	InChI=1S/C9H5Cl3N2O/c10-9(11,12)8-13-6-4-2-1-3-5(6)7(15)14-8/h1-4H,(H,13,14,15)
InChI Key:	BFLBZZSGIIUGIX-UHFFFAOYSA-N
Boiling Point:	330.8 °C at 760 mmHg
Melting Point:	211-213 °C (lit.)
Purity:	95 %
Density:	1.64 g/cm³
MDL:	MFCD00006886
LogP:	2.74980

Publication Number	Title	Priority Date
AU-2010257800-A1	High oil content plants	20090609
CA-2764697-A1	High oil content plants	20090609
EP-2440034-A1	High oil content plants	20090609
US-2012084883-A1	High Oil Content Plants	20090609
WO-2010142424-A1	High oil content plants	20090609

PMID	Publication Date	Title	Journal
21741131	20110901	Targeting the human malaria parasite Plasmodium falciparum: in vitro identification of a new antiplasmodial hit in 4-phenoxy-2-trichloromethylquinazoline series	European journal of medicinal chemistry

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Related Functional Groups

Quinazolines

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2-Amino-6-fluoroquinazoline
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Ethyl [(3-amino-4-oxo-3,4-dihydroquinazolin-2-yl)sulfanyl]acetate
[202475-65-8]
N-(3,4-dimethoxyphenyl)-6,7-dimethoxyquinazolin-4-amine
[20198-18-9]
2-Amino-7-chloro-3H-quinazolin-4-one
[79754-04-4]
6,7-Dimethoxyquinazolin-2(1H)-one
[55496-52-1]
4-Chloro-7-methoxyquinazoline

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:	311
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	261.946746
Formal Charge:	0
Heavy Atom Count:	15
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	261.946746
Rotatable Bond Count:	0
Topological Polar Surface Area:	41.5 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	2.5