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99-58-1 | 3-Bromo-4-methoxybenzoic acid
CAS No: 99-58-1 Catalog No: AG003J22 MDL No:MFCD00020295
Product Description
Catalog Number:
AG003J22
Chemical Name:
3-Bromo-4-methoxybenzoic acid
CAS Number:
99-58-1
Molecular Formula:
C8H7BrO3
Molecular Weight:
231.0434
MDL Number:
MFCD00020295
IUPAC Name:
3-bromo-4-methoxybenzoic acid
InChI:
InChI=1S/C8H7BrO3/c1-12-7-3-2-5(8(10)11)4-6(7)9/h2-4H,1H3,(H,10,11)
InChI Key:
BBPZABXVRBFWGD-UHFFFAOYSA-N
SMILES:
COc1ccc(cc1Br)C(=O)O
EC Number:
202-768-4
Properties
Complexity:
172
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
229.958g/mol
Formal Charge:
0
Heavy Atom Count:
12
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
231.045g/mol
Monoisotopic Mass:
229.958g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
46.5A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.3
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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