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19271-90-0 | Acetic acid, 2-[2-(1,1-dimethylethyl)phenoxy]-
CAS No: 19271-90-0 Catalog No: AG002G9B MDL No:MFCD06655706
Product Description
Catalog Number:
AG002G9B
Chemical Name:
Acetic acid, 2-[2-(1,1-dimethylethyl)phenoxy]-
CAS Number:
19271-90-0
Molecular Formula:
C12H16O3
Molecular Weight:
208.2536
MDL Number:
MFCD06655706
IUPAC Name:
2-(2-tert-butylphenoxy)acetic acid
InChI:
InChI=1S/C12H16O3/c1-12(2,3)9-6-4-5-7-10(9)15-8-11(13)14/h4-7H,8H2,1-3H3,(H,13,14)
InChI Key:
JGLOJHIYXGMZEW-UHFFFAOYSA-N
SMILES:
OC(=O)COc1ccccc1C(C)(C)C
Properties
Complexity:
217
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
208.11g/mol
Formal Charge:
0
Heavy Atom Count:
15
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
208.257g/mol
Monoisotopic Mass:
208.11g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
46.5A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.3
Literature
| Title | Journal |
|---|---|
| Synthesis and SAR studies of 1,4-benzoxazine MenB inhibitors: novel antibacterial agents against Mycobacterium tuberculosis. | Bioorganic & medicinal chemistry letters 20101101 |
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