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828276-59-1 | Butanoic acid, 4-bromo-3-hydroxy-, 1-methylethyl ester
CAS No: 828276-59-1 Catalog No: AG004WYD MDL No:
Product Description
Catalog Number:
AG004WYD
Chemical Name:
Butanoic acid, 4-bromo-3-hydroxy-, 1-methylethyl ester
CAS Number:
828276-59-1
Molecular Formula:
C7H13BrO3
Molecular Weight:
225.0803
IUPAC Name:
propan-2-yl 4-bromo-3-hydroxybutanoate
InChI:
InChI=1S/C7H13BrO3/c1-5(2)11-7(10)3-6(9)4-8/h5-6,9H,3-4H2,1-2H3
InChI Key:
WUFHKFWXUZJOTL-UHFFFAOYSA-N
SMILES:
BrCC(CC(=O)OC(C)C)O
Properties
Complexity:
125
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
224.005g/mol
Formal Charge:
0
Heavy Atom Count:
11
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
225.082g/mol
Monoisotopic Mass:
224.005g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
46.5A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
1
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