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102362-00-5,MFCD18203531
Catalog No.:AA00077A
102362-00-5 | 4-Cyano-3-methoxybenzoic acid
Pack Size
Purity
Availability
Price(USD)
Quantity
  
250mg
95%
in stock  
$110.00   $77.00
- +
5g
95%
in stock  
$958.00   $671.00
- +
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Technical Information
Catalog Number:
AA00077A
Chemical Name:
4-Cyano-3-methoxybenzoic acid
CAS Number:
102362-00-5
Molecular Formula:
C9H7NO3
Molecular Weight:
177.1568
MDL Number:
MFCD18203531
IUPAC Name:
4-cyano-3-methoxybenzoic acid
InChI:
InChI=1S/C9H7NO3/c1-13-8-4-6(9(11)12)2-3-7(8)5-10/h2-4H,1H3,(H,11,12)
InChI Key:
MBHJRZMASFIJBE-UHFFFAOYSA-N
SMILES:
COc1cc(ccc1C#N)C(=O)O
Properties
Computed Properties
 
Complexity:
243  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
177.043g/mol
Formal Charge:
0
Heavy Atom Count:
13  
Hydrogen Bond Acceptor Count:
4  
Hydrogen Bond Donor Count:
1  
Isotope Atom Count:
0
Molecular Weight:
177.159g/mol
Monoisotopic Mass:
177.043g/mol
Rotatable Bond Count:
2  
Topological Polar Surface Area:
70.3A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.5  

Synonyms
 
4-Cyano-3-methoxybenzoic acid 
102362-00-5 
Z2512942973 
SCHEMBL1757097 
MBHJRZMASFIJBE-UHFFFAOYSA-N 
Benzoic acid, 4-cyano-3-methoxy- 
MFCD18203531 
AKOS025287170 
ZINC117014041 
AS-44515 
SC-83234 
Literature
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