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167935-68-4 | Bicyclo[2.2.1]heptan-2-one, 3-bromo-1,7,7-trimethyl-, (1R,3R,4S)-
CAS No: 167935-68-4 Catalog No: AG001XOP MDL No:
Product Description
Catalog Number:
AG001XOP
Chemical Name:
Bicyclo[2.2.1]heptan-2-one, 3-bromo-1,7,7-trimethyl-, (1R,3R,4S)-
CAS Number:
167935-68-4
Molecular Formula:
C10H15BrO
Molecular Weight:
231.1295
IUPAC Name:
(1R,3R,4S)-3-bromo-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
InChI:
InChI=1S/C10H15BrO/c1-9(2)6-4-5-10(9,3)8(12)7(6)11/h6-7H,4-5H2,1-3H3/t6-,7-,10+/m1/s1
InChI Key:
NJQADTYRAYFBJN-XSSZXYGBSA-N
SMILES:
Br[C@H]1C(=O)[C@]2(C([C@@H]1CC2)(C)C)C
Properties
Complexity:
246
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
3
Defined Bond Stereocenter Count:
0
Exact Mass:
230.031g/mol
Formal Charge:
0
Heavy Atom Count:
12
Hydrogen Bond Acceptor Count:
1
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
231.133g/mol
Monoisotopic Mass:
230.031g/mol
Rotatable Bond Count:
0
Topological Polar Surface Area:
17.1A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.9
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