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586-76-5 | 4-Bromobenzoic Acid
CAS No: 586-76-5 Catalog No: AG0033Y5 MDL No:MFCD00002529
Product Description
Catalog Number:
AG0033Y5
Chemical Name:
4-Bromobenzoic Acid
CAS Number:
586-76-5
Molecular Formula:
C7H5BrO2
Molecular Weight:
201.0174
MDL Number:
MFCD00002529
IUPAC Name:
4-bromobenzoic acid
InChI:
InChI=1S/C7H5BrO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,(H,9,10)
InChI Key:
TUXYZHVUPGXXQG-UHFFFAOYSA-N
SMILES:
OC(=O)c1ccc(cc1)Br
EC Number:
209-581-7
UNII:
6992P6102O
NSC Number:
17582
Properties
Complexity:
128
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
199.947g/mol
Formal Charge:
0
Heavy Atom Count:
10
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
201.019g/mol
Monoisotopic Mass:
199.947g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
37.3A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.9
Literature
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|---|---|
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| Bis(μ-4-bromo-benzoato)-κO,O':O';O:O,O'-bis-[μ-1,3-bis-(pyridin-4-yl)propane-κN:N']bis-[(4-bromo-benzoato-κO,O')cadmium]. | Acta crystallographica. Section E, Structure reports online 20111101 |
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| Bis(μ-methano-lato-κO:O)bis-{[4-bromo-N'-(1-methyl-3-oxidobut-2-en-1-yl-idene-κO)benzohydrazidato-κN',O]oxido-vanadium(V)}. | Acta crystallographica. Section E, Structure reports online 20110701 |
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