3,4,5-Trichlorobenzoic Acid - CAS 51-39-8

Catalog:	BB027427
Product Name:	3,4,5-Trichlorobenzoic Acid
CAS:	51-39-8
Synonyms:	3,4,5-trichlorobenzoic acid; 3,4,5-trichlorobenzoic acid

Technical Data

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Computed Properties

IUPAC Name:	3,4,5-trichlorobenzoic acid
Description:	3,4,5-Trichlorobenzoic Acid (CAS# 51-39-8) is a useful research chemical.
Molecular Weight:	225.46
Molecular Formula:	C7H3Cl3O2
Canonical SMILES:	C1=C(C=C(C(=C1Cl)Cl)Cl)C(=O)O
InChI:	InChI=1S/C7H3Cl3O2/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2H,(H,11,12)
InChI Key:	ICUICNRYLHKQGS-UHFFFAOYSA-N
Boiling Point:	345.4 °C at 760 mmHg
Density:	1.635 g/cm³
LogP:	3.34500

Publication Number	Title	Priority Date
US-2020181150-A1	Btk inhibitors with improved dual selectivity	20170812
EP-0612723-A1	Substituted benzoylguanidines, process for their preparation, their use as medicament, as inhibitor of the cellular Na+/H+ exchange or as diagnostic agent and medicament containing them	19930220
EP-0612723-B1	Substituted benzoylguanidines, process for their preparation, their use as medicament, as inhibitor of the cellular Na+/H+ exchange or as diagnostic agent and medicament containing them	19930220
US-5866610-A	Substituted benzoylguanidines, process for their preparation, their use as a pharmaceutical as inhibitors of the cellular NA+/H+ exchange or as a diagnostic, and pharmaceutical containing them	19930220
EP-0602209-A1	Oxytocin antagonist	19920702

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Complexity:	174
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	223.919862
Formal Charge:	0
Heavy Atom Count:	12
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	223.919862
Rotatable Bond Count:	1
Topological Polar Surface Area:	37.3
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	3.6