2-Chloro-acetoacetic acid

CAT: 1596-AR-A05455-01Size: 10 UnitsDry Ice: NoHazardous: No

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CAT#:1596-AR-A05455-01Size:10 Units

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CAS Number

5819-34-1

Molecular Formula

C4H5ClO3

Molecular Weight

136.53

API Name

Acetotate

Chemical Information

2-Chloro-3-oxobutanoic acid

CAS Number	5819-34-1
PubChem CID	21949558
IUPAC Name	2-chloro-3-oxobutanoic acid
Molecular Formula	C4H5ClO3
Molecular Weight	136.53
XLogP	0.4
Topological Polar Surface Area	54.4
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	2
Heavy Atom Count	8
Formal Charge	0
Complexity	120

SMILES

CC(=O)C(C(=O)O)Cl

InChI

InChI=1S/C4H5ClO3/c1-2(6)3(5)4(7)8/h3H,1H3,(H,7,8)

InChIKey

VCBFAUSKNYAKJZ-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 5819-34-1

CID: 21949558

Formula: C4H5ClO3

MW: 136.53

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	136.53
XLogP3	0.4
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	2
Exact Mass	135.9927217
Monoisotopic Mass	135.9927217
Topological Polar Surface Area	54.4 Å²
Heavy Atom Count	8
Formal Charge	0
Complexity	120
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Catalog	Name
AR-A05456-01	4-Chloro-acetoacetic acid
AR-A05461-01	Acetoacetic Acid
AR-A05460-01	Acetoacetic Acid Sodium Salt
AR-A04653-01	4- (2-Phthalimidoethoxy) acetoacetic Acid Ethyl Ester
AR-A05409-01	2-Chloro-2-Cyanoacetic Acid
AR-B06697-01	2-Chloro-6-nitrobenzoic acid
AR-B06726-01	5-Chloro-2-Fluorobenzoic Acid
AR-B06722-01	2-Chloro-6-Fluorobenzoic Acid
AR-M02912-01	2-Chloro-3-nitrobenzoic Acid
AR-G01528-01	5-Chloro-2-Methoxybenzoic Acid

Catalog	Name
T73734-01	Acetoacetic acid
HY-112540A-01	Acetoacetic acid (lithium)
HY-112540B-01	Acetoacetic acid (sodium)
C04211-5mg	Acetoacetic acid sodium
MBS3614248-01	Acetoacetic acid sodium salt
TRC-A192343-500MG	Acetoacetic Acid Isoamyl Ester
T4854-01	Acetoacetic acid lithium salt
MBS6065878-01	2,2- Dimethyl-acetoacetic Acid Ethyl Ester
HY-112540AR-01	Acetoacetic acid (lithium) (Standard)