Dotinurad Impurity 136

CAT: 1299-RM-D152236-01Size: 10 mgDry Ice: NoHazardous: No

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CAT#:1299-RM-D152236-01Size:10 mg

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CAS Number

21971-21-1

Synonyms

2-chloro-4-methoxybenzoic acid

Molecular Formula

C8H7ClO3

Molecular Weight

186.59

Target Alternative Name

Dotinurad

Chemical Information

2-Chloro-4-methoxybenzoic acid

CAS Number	21971-21-1
PubChem CID	12648026
IUPAC Name	2-chloro-4-methoxybenzoic acid
Molecular Formula	C8H7ClO3
Molecular Weight	186.59
XLogP	2.2
Topological Polar Surface Area	46.5
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	2
Heavy Atom Count	12
Formal Charge	0
Complexity	172

SMILES

COC1=CC(=C(C=C1)C(=O)O)Cl

InChI

InChI=1S/C8H7ClO3/c1-12-5-2-3-6(8(10)11)7(9)4-5/h2-4H,1H3,(H,10,11)

InChIKey

IBANGHTVBPZCHF-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 21971-21-1

CID: 12648026

Formula: C8H7ClO3

MW: 186.59

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	186.59
XLogP3	2.2
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	2
Exact Mass	186.0083718
Monoisotopic Mass	186.0083718
Topological Polar Surface Area	46.5 Å²
Heavy Atom Count	12
Formal Charge	0
Complexity	172
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
AR-D07658-01	Dotinurad Impurity 6
AR-D07654-01	Dotinurad Impurity 2
AR-D07653-01	Dotinurad Impurity 1
AR-D07661-01	Dotinurad Impurity 9
AR-D07656-01	Dotinurad Impurity 4
AR-D07655-01	Dotinurad Impurity 3
AR-D07660-01	Dotinurad Impurity 8
AR-D07659-01	Dotinurad Impurity 7
AR-D07657-01	Dotinurad Impurity 5
CS-O-58738	N-Nitroso Dotinurad impurity