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80576-85-8 | Benzoic acid, 4-(3-bromo-1,1-dimethyl-4-oxobutyl)-
CAS No: 80576-85-8 Catalog No: AG005KF0 MDL No:
Product Description
Catalog Number:
AG005KF0
Chemical Name:
Benzoic acid, 4-(3-bromo-1,1-dimethyl-4-oxobutyl)-
CAS Number:
80576-85-8
Molecular Formula:
C13H15BrO3
Molecular Weight:
299.1604
IUPAC Name:
4-(4-bromo-2-methyl-5-oxopentan-2-yl)benzoic acid
InChI:
InChI=1S/C13H15BrO3/c1-13(2,7-11(14)8-15)10-5-3-9(4-6-10)12(16)17/h3-6,8,11H,7H2,1-2H3,(H,16,17)
InChI Key:
ORCJLXGYYJTVBW-UHFFFAOYSA-N
SMILES:
O=CC(CC(c1ccc(cc1)C(=O)O)(C)C)Br
Properties
Complexity:
280
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
298.02g/mol
Formal Charge:
0
Heavy Atom Count:
17
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
299.164g/mol
Monoisotopic Mass:
298.02g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
54.4A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
3.3
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