Mesalazine EP Impurity Q

CAT: 1506-KL-02-01515Size: 100 mgDry Ice: NoHazardous: No

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CAT#:1506-KL-02-01515Size:100 mg

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CAS Number

3970-35-2

Specifications

Impurity

Chemical Information

2-Chloro-3-nitrobenzoic acid

CAS Number	3970-35-2
PubChem CID	19870
IUPAC Name	2-chloro-3-nitrobenzoic acid
Molecular Formula	C7H4ClNO4
Molecular Weight	201.56
XLogP	1.9
Topological Polar Surface Area	83.1
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	1
Heavy Atom Count	13
Formal Charge	0
Complexity	227

SMILES

C1=CC(=C(C(=C1)[N+](=O)[O-])Cl)C(=O)O

InChI

InChI=1S/C7H4ClNO4/c8-6-4(7(10)11)2-1-3-5(6)9(12)13/h1-3H,(H,10,11)

InChIKey

JRQDVRIQJJPHEQ-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 3970-35-2

CID: 19870

Formula: C7H4ClNO4

MW: 201.56

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	201.56
XLogP3	1.9
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	1
Exact Mass	200.9828853
Monoisotopic Mass	200.9828853
Topological Polar Surface Area	83.1 Å²
Heavy Atom Count	13
Formal Charge	0
Complexity	227
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