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27807-85-8 | Butanoic acid, 4-bromo-3-oxo-
CAS No: 27807-85-8 Catalog No: AG002USE MDL No:
Product Description
Catalog Number:
AG002USE
Chemical Name:
Butanoic acid, 4-bromo-3-oxo-
CAS Number:
27807-85-8
Molecular Formula:
C4H5BrO3
Molecular Weight:
180.9847
IUPAC Name:
4-bromo-3-oxobutanoic acid
InChI:
InChI=1S/C4H5BrO3/c5-2-3(6)1-4(7)8/h1-2H2,(H,7,8)
InChI Key:
PLMCCOPFYJURPS-UHFFFAOYSA-N
SMILES:
OC(=O)CC(=O)CBr
Properties
Complexity:
110
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
179.942g/mol
Formal Charge:
0
Heavy Atom Count:
8
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
180.985g/mol
Monoisotopic Mass:
179.942g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
54.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0.4
Literature
| Title | Journal |
|---|---|
| One-pot organocatalytic domino Michael/alpha-alkylation reactions: direct catalytic enantioselective cyclopropanation and cyclopentanation reactions. | Chemistry (Weinheim an der Bergstrasse, Germany) 20080101 |
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