Trichlorobenzoyl Impurity 2

CAT: 1299-RM-T220002-03Size: 50 mgDry Ice: NoHazardous: No

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CAT#:1299-RM-T220002-03Size:50 mg

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CAS Number

50-43-1

Synonyms

2,4,6-trichlorobenzoic acid

Molecular Formula

C7H3Cl3O2

Molecular Weight

225.45

Target Alternative Name

Trichlorobenzoyl

Product Name Synonym

2,4,6-trichlorobenzoic acid

Chemical Information

2,4,6-Trichlorobenzoic acid

CAS Number	50-43-1
PubChem CID	5764
IUPAC Name	2,4,6-trichlorobenzoic acid
Molecular Formula	C7H3Cl3O2
Molecular Weight	225.5
XLogP	2.9
Topological Polar Surface Area	37.3
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	1
Heavy Atom Count	12
Formal Charge	0
Complexity	173

SMILES

C1=C(C=C(C(=C1Cl)C(=O)O)Cl)Cl

InChI

InChI=1S/C7H3Cl3O2/c8-3-1-4(9)6(7(11)12)5(10)2-3/h1-2H,(H,11,12)

InChIKey

RAFFVQBMVYYTQS-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 50-43-1

CID: 5764

Formula: C7H3Cl3O2

MW: 225.5

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	225.5
XLogP3	2.9
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	1
Exact Mass	223.919862
Monoisotopic Mass	223.919862
Topological Polar Surface Area	37.3 Å²
Heavy Atom Count	12
Formal Charge	0
Complexity	173
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Catalog	Name
RM-T220003-01	Trichlorobenzoyl Impurity 3
RM-T220004-01	Trichlorobenzoyl Impurity 4
RM-T220005-01	Trichlorobenzoyl Impurity 5
RM-T220001-01	Trichlorobenzoyl Impurity 1
RM-G271002-01	Gc376 Impurity 2; Nirmatrelvir Impurity
RM-V192041-01	Valsartan Impurity 41; Sacubitril Impurity 2
RM-V192107-01	Valsartan Impurity 107; Amlodipine Impurity 2
RM-S060226-01	Sofosbuvir Impurity 2; Sofosbuvir Impurity V
RM-K200339-01	Ketoconazole Impurity 39; Itraconazole Impurity 2
RM-I231002-01	Ivacaftor Impurity 2

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