2,4,5,6-Tetrachloropyrimidine - CAS 1780-40-1

Catalog:	BB013384
Product Name:	2,4,5,6-Tetrachloropyrimidine
CAS:	1780-40-1
Synonyms:	2,4,5,6-tetrachloropyrimidine; 2,4,5,6-tetrachloropyrimidine

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Computed Properties

IUPAC Name:	2,4,5,6-tetrachloropyrimidine
Description:	2,4,5,6-Tetrachloropyrimidine (CAS# 1780-40-1) is a useful research chemical compound.
Molecular Weight:	217.87
Molecular Formula:	C4Cl4N2
Canonical SMILES:	C1(=C(N=C(N=C1Cl)Cl)Cl)Cl
InChI:	InChI=1S/C4Cl4N2/c5-1-2(6)9-4(8)10-3(1)7
InChI Key:	GVBHCMNXRKOJRH-UHFFFAOYSA-N
Boiling Point:	108-112 °C (12 mmHg)
Density:	1.761 g/cm³
Appearance:	Brown solid
MDL:	MFCD00006062
LogP:	3.09020

Publication Number	Title	Priority Date
CN-113480483-A	Preparation method of etravirine chloro impurities	20210817
CN-113024414-A	Method for efficiently synthesizing fluorine-containing compound	20210323
US-11066421-B1	Synthetic cinchona alkaloids against cancer	20210209
WO-2021185256-A1	Substituted pyrimidine or pyridine amine derivative, composition thereof, and medical use thereof	20200316
CN-112778331-A	Tricyclic dihydroimidazopyrimidinone derivatives, preparation method, pharmaceutical composition and application thereof	20191109

PMID	Publication Date	Title	Journal
17249823	20070201	Comparative computational and experimental study on the thermochemistry of the chloropyrimidines	The journal of physical chemistry. B

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GHS Hazard Statement:	H300 (20%): Fatal if swallowed [Danger Acute toxicity, oral]
Precautionary Statement:	P260, P261, P264, P270, P271, P280, P284, P301+P310, P301+P330+P331, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P310, P312, P320, P321, P330, P332+P313, P337+P313, P362, P363, P403+P233, P405, and P501
Signal Word:	Danger

Complexity:	110
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	217.878609
Formal Charge:	0
Heavy Atom Count:	10
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	215.881559
Rotatable Bond Count:	0
Topological Polar Surface Area:	25.8 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	3.7