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4837-19-8 | 3-(Difluoromethoxy)benzoic acid
CAS No: 4837-19-8 Catalog No: AG003BAB MDL No:MFCD00236224
Product Description
Catalog Number:
AG003BAB
Chemical Name:
3-(Difluoromethoxy)benzoic acid
CAS Number:
4837-19-8
Molecular Formula:
C8H6F2O3
Molecular Weight:
188.1282
MDL Number:
MFCD00236224
IUPAC Name:
3-(difluoromethoxy)benzoic acid
InChI:
InChI=1S/C8H6F2O3/c9-8(10)13-6-3-1-2-5(4-6)7(11)12/h1-4,8H,(H,11,12)
InChI Key:
OKKDGIXOKWOMRD-UHFFFAOYSA-N
SMILES:
FC(Oc1cccc(c1)C(=O)O)F
Properties
Complexity:
184
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
188.029g/mol
Formal Charge:
0
Heavy Atom Count:
13
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
188.13g/mol
Monoisotopic Mass:
188.029g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
46.5A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
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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