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100614-10-6 | Benzoic acid, 5-bromo-2-hydroxy-, hexyl ester
CAS No: 100614-10-6 Catalog No: AG0002I0 MDL No:
Product Description
Catalog Number:
AG0002I0
Chemical Name:
Benzoic acid, 5-bromo-2-hydroxy-, hexyl ester
CAS Number:
100614-10-6
Molecular Formula:
C13H17BrO3
Molecular Weight:
301.1763
IUPAC Name:
hexyl 5-bromo-2-hydroxybenzoate
InChI:
InChI=1S/C13H17BrO3/c1-2-3-4-5-8-17-13(16)11-9-10(14)6-7-12(11)15/h6-7,9,15H,2-5,8H2,1H3
InChI Key:
PYHWRSPSOBAKFS-UHFFFAOYSA-N
SMILES:
CCCCCCOC(=O)c1cc(Br)ccc1O
Properties
Complexity:
233
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
300.036g/mol
Formal Charge:
0
Heavy Atom Count:
17
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
301.18g/mol
Monoisotopic Mass:
300.036g/mol
Rotatable Bond Count:
7
Topological Polar Surface Area:
46.5A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
5.9
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