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3-(2,4-Dichlorobenzoyl)propionic Acid

CAT: 0572-TRC-D432295-2.5GSize: 2.5 gDry Ice: NoHazardous: No
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CAT#:0572-TRC-D432295-2.5GSize:2.5 g
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
58457-57-1
Synonyms
3-(2,4-Dichlorobenzoyl)propionic Acid
Hazard Statement
No Data Available
Smiles
OC(=O)CCC(=O)c1ccc(Cl)cc1Cl
Molecular Formula
C10 H8 Cl2 O3
Molecular Weight
247.075
InChI
InChI=1S/C10H8Cl2O3/c11-6-1-2-7(8(12)5-6)9(13)3-4-10(14)15/h1-2,5H,3-4H2,(H,14,15)
Additionnal Information
IUPAC name: 4-(2,4-dichlorophenyl)-4-oxobutanoic acid
Shipping Conditions
Room Temperature

Chemical Information

4-(2,4-Dichlorophenyl)-4-oxobutanoic acid
CAS Number58457-57-1
PubChem CID22592716
IUPAC Name4-(2,4-dichlorophenyl)-4-oxobutanoic acid
Molecular FormulaC10H8Cl2O3
Molecular Weight247.07
XLogP2.3
Topological Polar Surface Area54.4
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count4
Heavy Atom Count15
Formal Charge0
Complexity255
SMILES
C1=CC(=C(C=C1Cl)Cl)C(=O)CCC(=O)O
InChI
InChI=1S/C10H8Cl2O3/c11-6-1-2-7(8(12)5-6)9(13)3-4-10(14)15/h1-2,5H,3-4H2,(H,14,15)
InChIKey
ITJYXMCBBGPWDH-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 4-(2,4-Dichlorophenyl)-4-oxobutanoic acid
CAS: 58457-57-1
CID: 22592716
Formula: C10H8Cl2O3
MW: 247.07
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight247.07
XLogP32.3
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count4
Exact Mass245.9850495
Monoisotopic Mass245.9850495
Topological Polar Surface Area54.4 Ų
Heavy Atom Count15
Formal Charge0
Complexity255
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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422533-013- (2,4-Dichlorobenzoyl) propionic Acid
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SAA321802-[ (3,4-Dichlorobenzoyl) amino]acetic acid
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