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28691-47-6,MFCD06659786
Catalog No.:AA002W0B

28691-47-6 | Benzo[d]isoxazole-3-carboxylic acid

Pack Size
Purity
Availability
Price(USD)
Quantity
  
250mg
97%
in stock  
$62.00   $44.00
- +
1g
95%
in stock  
$100.00   $70.00
- +
5g
97%
in stock  
$477.00   $334.00
- +
10g
97%
in stock  
$809.00   $567.00
- +
25g
97%
in stock  
$1,607.00   $1,125.00
- +
  • Technical Information
  • Properties
  • Literature
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  • Download SDS
  • Technical Information
  • Properties
  • Literature
Technical Information
Catalog Number:
AA002W0B
Chemical Name:
Benzo[d]isoxazole-3-carboxylic acid
CAS Number:
28691-47-6
Molecular Formula:
C8H5NO3
Molecular Weight:
163.1302
MDL Number:
MFCD06659786
SMILES:
OC(=O)c1noc2c1cccc2
Properties
Properties
 
BP:
379.7°C at 760 mmHg  
Form:
Solid  
MP:
145 - 148 °C  
Storage:
Keep in dry area;2-8℃;  

Computed Properties
 
Complexity:
195  
Covalently-Bonded Unit Count:
1  
Heavy Atom Count:
12  
Hydrogen Bond Acceptor Count:
4  
Hydrogen Bond Donor Count:
1  
Rotatable Bond Count:
1  
XLogP3:
1.6  

Literature

Title: Influence of inter- and intramolecular hydrogen bonding on kemp decarboxylations from QM/MM simulations.

Journal: Journal of the American Chemical Society 20050622

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SDS
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