Home Bromides 453566-14-8
453566-14-8,MFCD09261037
Catalog No.:AA003IZV
453566-14-8 | 3-Bromo-5-cyanobenzoic acid
Pack Size
Purity
Availability
Price(USD)
Quantity
  
100mg
95%
in stock  
$85.00   $60.00
- +
250mg
97%
in stock  
$89.00   $62.00
- +
1g
97%
in stock  
$222.00   $155.00
- +
5g
95%
in stock  
$974.00   $682.00
- +
  • Technical Information
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  • Literature
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  • Q & A
  • Technical Information
  • Properties
  • Literature
Technical Information
Catalog Number:
AA003IZV
Chemical Name:
3-Bromo-5-cyanobenzoic acid
CAS Number:
453566-14-8
Molecular Formula:
C8H4BrNO2
Molecular Weight:
226.0269
MDL Number:
MFCD09261037
IUPAC Name:
3-bromo-5-cyanobenzoic acid
InChI:
InChI=1S/C8H4BrNO2/c9-7-2-5(4-10)1-6(3-7)8(11)12/h1-3H,(H,11,12)
InChI Key:
QJJKUQVSSJSXLJ-UHFFFAOYSA-N
SMILES:
N#Cc1cc(Br)cc(c1)C(=O)O
Properties
Computed Properties
 
Complexity:
233  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
224.943g/mol
Formal Charge:
0
Heavy Atom Count:
12  
Hydrogen Bond Acceptor Count:
3  
Hydrogen Bond Donor Count:
1  
Isotope Atom Count:
0
Molecular Weight:
226.029g/mol
Monoisotopic Mass:
224.943g/mol
Rotatable Bond Count:
1  
Topological Polar Surface Area:
61.1A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.9  

Synonyms
 
3-BROMO-5-CYANOBENZOIC ACID 
453566-14-8 
CTK4I8766 
DTXSID40620504 
QJJKUQVSSJSXLJ-UHFFFAOYSA-N 
KS-00000EI7 
3-Bromo-5-cyanobenzoic acid, 95% 
ANW-71836 
BBL102882 
MFCD09261037 
STL556690 
ZINC35322904 
Benzoic acid, 3-bromo-5-cyano- 
AKOS016007469 
AB50041 
FCH1327279 
TRA0028824 
AJ-91260 
AK-67711 
AS-19200 
BBV-40203118 
QC-11431 
SC-85182 
W-202797 
SY018578 
AX8208490 
RT-019593 
FT-0765300 
X5294 
MFCD09261037 (95+%) 
C8H4BrNO2 
3-Bromo-5-cyanobenzoicacid 
ACMC-1BMUX 
3-cyano-5-bromobenzoic acid 
3-Bromo-5-cyano-benzoic acid 
SCHEMBL5222297 
Benzoic acid,3-bromo-5-cyano- 
Literature
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