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100126-05-4 | Benzoic acid, 5-bromo-2-hydroxy-, butyl ester
CAS No: 100126-05-4 Catalog No: AG00010L MDL No:
Product Description
Catalog Number:
AG00010L
Chemical Name:
Benzoic acid, 5-bromo-2-hydroxy-, butyl ester
CAS Number:
100126-05-4
Molecular Formula:
C11H13BrO3
Molecular Weight:
273.1231
IUPAC Name:
butyl 5-bromo-2-hydroxybenzoate
InChI:
InChI=1S/C11H13BrO3/c1-2-3-6-15-11(14)9-7-8(12)4-5-10(9)13/h4-5,7,13H,2-3,6H2,1H3
InChI Key:
QUYGFXNYSJHEFP-UHFFFAOYSA-N
SMILES:
CCCCOC(=O)c1cc(Br)ccc1O
Properties
Complexity:
208
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
272.005g/mol
Formal Charge:
0
Heavy Atom Count:
15
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
273.126g/mol
Monoisotopic Mass:
272.005g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
46.5A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
5.3
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