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24589-89-7 | Acetic acid, 2-(4-bromo-2-formylphenoxy)-
CAS No: 24589-89-7 Catalog No: AG002OOB MDL No:MFCD02257408
Product Description
Catalog Number:
AG002OOB
Chemical Name:
Acetic acid, 2-(4-bromo-2-formylphenoxy)-
CAS Number:
24589-89-7
Molecular Formula:
C9H7BrO4
Molecular Weight:
259.0535
MDL Number:
MFCD02257408
IUPAC Name:
2-(4-bromo-2-formylphenoxy)acetic acid
InChI:
InChI=1S/C9H7BrO4/c10-7-1-2-8(6(3-7)4-11)14-5-9(12)13/h1-4H,5H2,(H,12,13)
InChI Key:
KXRYNWDCFUKVNN-UHFFFAOYSA-N
SMILES:
O=Cc1cc(Br)ccc1OCC(=O)O
Properties
Complexity:
219
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
257.953g/mol
Formal Charge:
0
Heavy Atom Count:
14
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
259.055g/mol
Monoisotopic Mass:
257.953g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
63.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.7
Literature
| Title | Journal |
|---|---|
| Novel selective orally active CRTH2 antagonists for allergic inflammation developed from in silico derived hits. | Journal of medicinal chemistry 20061116 |
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