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7498-54-6,MFCD01463861
Catalog No.:AA0057DW

7498-54-6 | 3-tert-Butylbenzoic acid

Pack Size
Purity
Availability
Price(USD)
Quantity
  
100mg
95%
in stock  
$7.00   $5.00
- +
250mg
95%
in stock  
$16.00   $11.00
- +
1g
95%
in stock  
$25.00   $18.00
- +
5g
95%
in stock  
$113.00   $79.00
- +
  • Technical Information
  • Properties
  • Upstream Synthesis Route
  • Downstream Synthesis Route
  • Literature
  • Request for Quotation
  • Download SDS
  • Technical Information
  • Properties
  • Upstream Synthesis Route
  • Downstream Synthesis Route
  • Literature
Technical Information
Catalog Number:
AA0057DW
Chemical Name:
3-tert-Butylbenzoic acid
CAS Number:
7498-54-6
Molecular Formula:
C11H14O2
Molecular Weight:
178.2277
MDL Number:
MFCD01463861
SMILES:
OC(=O)c1cccc(c1)C(C)(C)C
NSC Number:
407552
Properties
Properties
 
BP:
304.71°C (estimate)  
Form:
Solid  
MP:
127-127.6℃  
Refractive Index:
1.5201 (estimate)  
Storage:
Keep in dry area;Room Temperature;  

Computed Properties
 
Complexity:
191  
Covalently-Bonded Unit Count:
1  
Heavy Atom Count:
13  
Hydrogen Bond Acceptor Count:
2  
Hydrogen Bond Donor Count:
1  
Rotatable Bond Count:
2  
XLogP3:
3.7  

Upstream Synthesis Route

[1]JournalofMedicinalChemistry,2010,vol.53,#12,p.4793-4797

[2]RecueildesTravauxChimiquesdesPays-Bas,1969,vol.88,p.52-61

Downstream Synthesis Route

[1]JournaloftheAmericanChemicalSociety,1949,vol.71,p.487

[1]Patent:WO2007/75896,2007,A2.Locationinpatent:Page/Pagecolumn124

[2]IndustrialandEngineeringChemistry,1955,vol.47,p.2311

[3]JournaloftheChemicalSociety,1952,p.680,683

[4]RecueildesTravauxChimiquesdesPays-Bas,1970,vol.89,p.521-534

[5]JournaloftheChemicalSociety,1936,p.300

[6]Patent:WO2007/53498,2007,A1.Locationinpatent:Page/Pagecolumn52

[1]HelveticaChimicaActa,1936,vol.19,p.1345,1350

[2]JournaloftheAmericanChemicalSociety,1948,vol.70,p.2539,2540

20033-12-9   
3-<i>tert</i>-butyl-5-nitro-benzoicacid 
  7498-54-6 

[1]JournaloftheAmericanChemicalSociety,1947,vol.69,p.2079,2083

[1]JournalofOrganicChemistry,1956,vol.21,p.736

Literature
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SDS
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