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4198-90-7,MFCD00221716
Catalog No.:AA003ILS

4198-90-7 | 3,5-Dimethyl-4-hydroxybenzonitrile

Pack Size
Purity
Availability
Price(USD)
Quantity
  
5g
99+%
in stock  
$7.00   $5.00
- +
25g
99+%
in stock  
$16.00   $11.00
- +
100g
99+%
in stock  
$41.00   $29.00
- +
  • 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:
AA003ILS
Chemical Name:
3,5-Dimethyl-4-hydroxybenzonitrile
CAS Number:
4198-90-7
Molecular Formula:
C9H9NO
Molecular Weight:
147.1739
MDL Number:
MFCD00221716
SMILES:
N#Cc1cc(C)c(c(c1)C)O
Properties
Properties
 
BP:
310.6°C at 760 mmHg  
Form:
Solid  
MP:
123-127 °C  
Storage:
Inert atmosphere;Room Temperature;  

Computed Properties
 
Complexity:
169  
Covalently-Bonded Unit Count:
1  
Heavy Atom Count:
11  
Hydrogen Bond Acceptor Count:
2  
Hydrogen Bond Donor Count:
1  
XLogP3:
1.1  

Upstream Synthesis Route

[1]Synlett,2014,vol.25,#4,p.547-550

[1]OrganicLetters,2015,vol.17,#11,p.2602-2605

[1]Patent:US5464848,1995,A,

[1]Patent:US2002/6946,2002,A1,

[1]JournalofOrganicChemistry,2012,vol.77,#23,p.10856-10869

Downstream Synthesis Route

[1]JournalofMedicinalChemistry,1993,vol.36,p.3240-3250

[1]TetrahedronLetters,1994,vol.35,p.7901-7904

14804-38-7   
CuCN 
  4198-90-7 

[1]JustusLiebigsAnnalenderChemie,1957,vol.608,p.140,156

[1]CurrentPatentAssignee:PFIZERINC-US2005/182091,2005,A1Locationinpatent:Page/Pagecolumn34

[2]CurrentPatentAssignee:JOHNSON&JOHNSONINC-WO2006/10379,2006,A1Locationinpatent:Page/Pagecolumn36

[3]CurrentPatentAssignee:JOHNSON&JOHNSONINC-WO2006/10544,2006,A2Locationinpatent:Page/Pagecolumn40-41

[1]CurrentPatentAssignee:PFIZERINC-US2002/6946,2002,A1

Literature

Title: Cyanation of arenes via iridium-catalyzed borylation.

Journal: Journal of the American Chemical Society 20100825

Title: Polarizable continuum model associated with the self-consistent-reaction field for molecular adsorbates at the interface.

Journal: Physical chemistry chemical physics : PCCP 20100107

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