Malic Acid Impurity 15

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CAS Number

4198-33-8

Molecular Formula

C4H5ClO4

Molecular Weight

152.53

API Name

Malic acid

Chemical Information

(S)-Chlorosuccinic acid

CAS Number	4198-33-8
PubChem CID	9793861
IUPAC Name	(2S)-2-chlorobutanedioic acid
Molecular Formula	C4H5ClO4
Molecular Weight	152.53
XLogP	-0.1
Topological Polar Surface Area	74.6
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	3
Heavy Atom Count	9
Formal Charge	0
Complexity	133

SMILES

C([C@@H](C(=O)O)Cl)C(=O)O

InChI

InChI=1S/C4H5ClO4/c5-2(4(8)9)1-3(6)7/h2H,1H2,(H,6,7)(H,8,9)/t2-/m0/s1

InChIKey

QEGKXSHUKXMDRW-REOHCLBHSA-N

Chemical Structure

2D Structure

CAS: 4198-33-8

CID: 9793861

Formula: C4H5ClO4

MW: 152.53

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	152.53
XLogP3	-0.1
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	3
Exact Mass	151.9876363
Monoisotopic Mass	151.9876363
Topological Polar Surface Area	74.6 Å²
Heavy Atom Count	9
Formal Charge	0
Complexity	133
Isotope Atom Count	0
Defined Atom Stereocenter Count	1
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-L131103-01	Malic Acid Impurity 3
RM-L131105-01	Malic Acid Impurity 5
RM-L131104-01	Malic Acid Impurity 4
RM-L131101-01	Malic Acid Impurity 1
RM-L131108-01	Malic Acid Impurity 8
RM-L131107-01	Malic Acid Impurity 7
RM-L131106-01	Malic Acid Impurity 6
RM-L131102-01	Malic Acid Impurity 2
RM-L131109-01	Malic Acid Impurity 9
RM-F225014-01	Fudosteine Impurity 14; Fudosteine Impurity G (Malic Acid Adduct)