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833484-86-9 | Benzoic acid, 4-[[4-bromo-2-(1-oxopropyl)phenoxy]methyl]-
CAS No: 833484-86-9 Catalog No: AG0055LS MDL No:
Product Description
Catalog Number:
AG0055LS
Chemical Name:
Benzoic acid, 4-[[4-bromo-2-(1-oxopropyl)phenoxy]methyl]-
CAS Number:
833484-86-9
Molecular Formula:
C17H15BrO4
Molecular Weight:
363.2026
IUPAC Name:
4-[(4-bromo-2-propanoylphenoxy)methyl]benzoic acid
InChI:
InChI=1S/C17H15BrO4/c1-2-15(19)14-9-13(18)7-8-16(14)22-10-11-3-5-12(6-4-11)17(20)21/h3-9H,2,10H2,1H3,(H,20,21)
InChI Key:
QKHLMKZKAGSRSK-UHFFFAOYSA-N
SMILES:
CCC(=O)c1cc(Br)ccc1OCc1ccc(cc1)C(=O)O
Properties
Complexity:
390
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
362.015g/mol
Formal Charge:
0
Heavy Atom Count:
22
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
363.207g/mol
Monoisotopic Mass:
362.015g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
63.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.8
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