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27807-84-7 | Butanoic acid, 4-chloro-3-oxo-
CAS No: 27807-84-7 Catalog No: AG002USF MDL No:
Product Description
Catalog Number:
AG002USF
Chemical Name:
Butanoic acid, 4-chloro-3-oxo-
CAS Number:
27807-84-7
Molecular Formula:
C4H5ClO3
Molecular Weight:
136.5337
IUPAC Name:
4-chloro-3-oxobutanoic acid
InChI:
InChI=1S/C4H5ClO3/c5-2-3(6)1-4(7)8/h1-2H2,(H,7,8)
InChI Key:
UCTNTYHJFWMUBD-UHFFFAOYSA-N
SMILES:
OC(=O)CC(=O)CCl
EC Number:
248-665-8
Properties
Complexity:
110
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
135.993g/mol
Formal Charge:
0
Heavy Atom Count:
8
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
136.531g/mol
Monoisotopic Mass:
135.993g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
54.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0.3
Literature
| Title | Journal |
|---|---|
| Ethyl (2E)-2-(2H-1,3-benzodioxol-5-yl-methyl-idene)-4-chloro-3-oxobutano-ate. | Acta crystallographica. Section E, Structure reports online 20110501 |
| Traceless solid-phase synthesis of bicyclic dihydropyrimidones using multidirectional cyclization cleavage. | Journal of combinatorial chemistry 20020101 |
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