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138972-06-2 | 1-Butanol, 2,4,4,4-tetrabromo-, 1-acetate
CAS No: 138972-06-2 Catalog No: AG0019XT MDL No:
Product Description
Catalog Number:
AG0019XT
Chemical Name:
1-Butanol, 2,4,4,4-tetrabromo-, 1-acetate
CAS Number:
138972-06-2
Molecular Formula:
C6H8Br4O2
Molecular Weight:
431.7425
IUPAC Name:
acetic acid;2,4,4,4-tetrabromobutan-1-ol
InChI:
InChI=1S/C4H6Br4O.C2H4O2/c5-3(2-9)1-4(6,7)8;1-2(3)4/h3,9H,1-2H2;1H3,(H,3,4)
InChI Key:
SMUHIMCXKPROGH-UHFFFAOYSA-N
SMILES:
BrC(CC(Br)(Br)Br)COC(=O)C
Properties
Complexity:
110
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
449.732g/mol
Formal Charge:
0
Heavy Atom Count:
13
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
449.759g/mol
Monoisotopic Mass:
445.736g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
57.5A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
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