1014-81-9,MFCD00041501
Catalog No.:AA0004C4

1014-81-9 | 3-(Trifluoromethoxy)benzoic acid

Pack Size
Purity
Availability
Price(USD)
Quantity
  
1g
97%
in stock  
$10.00   $7.00
- +
5g
98%(GC)
in stock  
$24.00   $17.00
- +
10g
97%
in stock  
$26.00   $19.00
- +
25g
97%
in stock  
$50.00   $35.00
- +
100g
97%
in stock  
$183.00   $128.00
- +
  • Technical Information
  • Properties
  • Upstream Synthesis Route
  • Downstream Synthesis Route
  • Literature
  • Request for Quotation
  • Download SDS
Technical Information
Catalog Number:
AA0004C4
Chemical Name:
3-(Trifluoromethoxy)benzoic acid
CAS Number:
1014-81-9
Molecular Formula:
C8H5F3O3
Molecular Weight:
206.1187
MDL Number:
MFCD00041501
SMILES:
OC(=O)c1cccc(c1)OC(F)(F)F
Properties
Computed Properties
 
Complexity:
214  
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
0  
Defined Bond Stereocenter Count:
0  
Formal Charge:
0  
Heavy Atom Count:
14  
Hydrogen Bond Acceptor Count:
6  
Hydrogen Bond Donor Count:
1  
Isotope Atom Count:
0  
Rotatable Bond Count:
2  
Undefined Atom Stereocenter Count:
0  
Undefined Bond Stereocenter Count:
0  
XLogP3:
3.2  

Upstream Synthesis Route

[1]AngewandteChemie-InternationalEdition,2018,vol.57,#31,p.9645-9649

[2]Angew.Chem.,2018,vol.130,p.9793-9797,5

[1]AngewandteChemie-InternationalEdition,2018,vol.57,#42,p.13784-13789

[2]Angew.Chem.,2018,vol.130,p.13980-13985,6

[1]AngewandteChemie-InternationalEdition,2018,vol.57,#42,p.13795-13799

[2]Angew.Chem.,2018,vol.130,#42,p.13991-13995,5

[1]EuropeanJournalofOrganicChemistry,2001,#4,p.691-695

[1]AngewandteChemie-InternationalEdition,2018,vol.57,#31,p.9645-9649

[2]Angew.Chem.,2018,vol.130,p.9793-9797,5

Downstream Synthesis Route
1014-81-9    73724-45-5   
2-(3-trifluoromethoxy-phenyl)-4,5-dihydro-oxazole-4-carboxylicacidhydroxyamide 

[1]JournalofMedicinalChemistry,2002,vol.45,p.3112-3129

942419-56-9    1014-81-9   
C24H19F3N6O3 

[1]BioorganicandMedicinalChemistryLetters,2007,vol.17,p.2886-2889

1014-81-9    497233-85-9   
C19H27ClN5COC6H4OCF3 

[1]BioorganicandMedicinalChemistry,2007,vol.15,p.2782-2788

[1]Patent:WO2016/23826,2016,A1.Locationinpatent:Page/Pagecolumn58

[2]Patent:US2004/19033,2004,A1.Locationinpatent:Page/Pagecolumn18

[3]Patent:WO2003/101956,2003,A1.Locationinpatent:Page47

[1]Patent:WO2004/110452,2004,A1.Locationinpatent:Page/Pagecolumn35-36

Literature
Quotation Request
Company Name:
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Additional Info:
SDS
Tags:1014-81-9 Molecular Formula|1014-81-9 MDL|1014-81-9 SMILES|1014-81-9 3-(Trifluoromethoxy)benzoic acid
Catalog No.: AA0004C4
1014-81-9,MFCD00041501
1014-81-9 | 3-(Trifluoromethoxy)benzoic acid
Pack Size: 1g
Purity: 97%
in stock
$10.00 $7.00
Pack Size: 5g
Purity: 98%(GC)
in stock
$24.00 $17.00
Pack Size: 10g
Purity: 97%
in stock
$26.00 $19.00
Pack Size: 25g
Purity: 97%
in stock
$50.00 $35.00
Pack Size: 100g
Purity: 97%
in stock
$183.00 $128.00
Quantity
- +
Add to Card
Order Now
bulk Quotation Request
Technical Information
Catalog Number: AA0004C4
Chemical Name: 3-(Trifluoromethoxy)benzoic acid
CAS Number: 1014-81-9
Molecular Formula: C8H5F3O3
Molecular Weight: 206.1187
MDL Number: MFCD00041501
SMILES: OC(=O)c1cccc(c1)OC(F)(F)F
Properties
Complexity: 214  
Covalently-Bonded Unit Count: 1  
Defined Atom Stereocenter Count: 0  
Defined Bond Stereocenter Count: 0  
Formal Charge: 0  
Heavy Atom Count: 14  
Hydrogen Bond Acceptor Count: 6  
Hydrogen Bond Donor Count: 1  
Isotope Atom Count: 0  
Rotatable Bond Count: 2  
Undefined Atom Stereocenter Count: 0  
Undefined Bond Stereocenter Count: 0  
XLogP3: 3.2  
Upstream Synthesis Route
65-85-0    1014-81-9    1979-29-9    330-12-1 

[1]AngewandteChemie-InternationalEdition,2018,vol.57,#31,p.9645-9649

[2]Angew.Chem.,2018,vol.130,p.9793-9797,5

65-85-0    1014-81-9    1979-29-9    330-12-1 

[1]AngewandteChemie-InternationalEdition,2018,vol.57,#42,p.13784-13789

[2]Angew.Chem.,2018,vol.130,p.13980-13985,6

65-85-0    1014-81-9    1979-29-9    330-12-1 

[1]AngewandteChemie-InternationalEdition,2018,vol.57,#42,p.13795-13799

[2]Angew.Chem.,2018,vol.130,#42,p.13991-13995,5

124-38-9    2252-44-0    1014-81-9 

[1]EuropeanJournalofOrganicChemistry,2001,#4,p.691-695

65-85-0    1014-81-9    1979-29-9    330-12-1 

[1]AngewandteChemie-InternationalEdition,2018,vol.57,#31,p.9645-9649

[2]Angew.Chem.,2018,vol.130,p.9793-9797,5

Downstream Synthesis Route
1014-81-9    73724-45-5   
2-(3-trifluoromethoxy-phenyl)-4,5-dihydro-oxazole-4-carboxylicacidhydroxyamide 

[1]JournalofMedicinalChemistry,2002,vol.45,p.3112-3129

942419-56-9    1014-81-9   
C24H19F3N6O3 

[1]BioorganicandMedicinalChemistryLetters,2007,vol.17,p.2886-2889

1014-81-9    497233-85-9   
C19H27ClN5COC6H4OCF3 

[1]BioorganicandMedicinalChemistry,2007,vol.15,p.2782-2788

1014-81-9    189359-65-7 

[1]Patent:WO2016/23826,2016,A1.Locationinpatent:Page/Pagecolumn58

[2]Patent:US2004/19033,2004,A1.Locationinpatent:Page/Pagecolumn18

[3]Patent:WO2003/101956,2003,A1.Locationinpatent:Page47

641615-38-5    1014-81-9    812699-90-4 

[1]Patent:WO2004/110452,2004,A1.Locationinpatent:Page/Pagecolumn35-36

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