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o-Fluorobenzotrifluoride - Compound Summary (CID 9807)

Depositor-Supplied Synonyms: (Total: 20)
Display: Next 10 | All | Sort:
o-Fluorobenzotrifluoride
2-Fluorobenzotrifluoride
1-Fluoro-2-(trifluoromethyl)benzene
219363_ALDRICH
Benzene, 1-fluoro-2-(trifluoromethyl)-
JRD-0087
NSC10314
EINECS 206-880-4
NSC 10314
o,alpha,alpha,alpha-Tetrafluorotoluene


Properties Computed from Structure:
Molecular Weight164.100273 [g/mol]
Molecular FormulaC7H4F4
XLogP33
H-Bond Donor0
H-Bond Acceptor4
Rotatable Bond Count0
Exact Mass164.024913
MonoIsotopic Mass164.024913
Topological Polar Surface Area0
Heavy Atom Count11
Formal Charge0
Complexity129
Isotope Atom Count0
Defined Atom StereoCenter Count0
Undefined Atom StereoCenter Count0
Defined Bond StereoCenter Count0
Undefined Bond StereoCenter Count0
Covalently-Bonded Unit Count1


Descriptors Computed from Structure:
IUPAC Name: 1-fluoro-2-(trifluoromethyl)benzene
Canonical SMILES: C1=CC=C(C(=C1)C(F)(F)F)F
InChI: InChI=1S/C7H4F4/c8-6-4-2-1-3-5(6)7(9,10)11/h1-4H
InChIKey: BGVGHYOIWIALFF-UHFFFAOYSA-N


Compound Information:
CID 9807   
Create Date: 2005-03-26


Similar Compounds: 633 Links
Similar Conformers: 10438 Links    View Conformers


Substance Information:
Substances:
    All: 24 Links
    Same structure: 22 Links
    Mixture: 2 Links

Category: [for same structure substances]
Biological Properties: 2 Links
   DiscoveryGate ( 1 )
SID 8157065 - External ID: 9807
   DTP/NCI ( 1 )
SID 75627 - External ID: 10314

Chemical Reactions: 1 Link
   ChemSynthesis ( 1 )
SID 56273661 - External ID: 3685

Physical Properties: 6 Links
   ChemExper Chemical Directory ( 1 )
   ChemSynthesis ( 1 )
SID 56273661 - External ID: 3685
   MP Biomedicals ( 1 )
SID 56368343 - External ID: 203164
   NIST ( 1 )
SID 10428320 - External ID: 868339529
   NIST Chemistry WebBook ( 1 )
SID 10521429 - External ID: 868339529
   NMRShiftDB ( 1 )
SID 8002014 - External ID: 20044446

Substance Vendors: 14 Links
   Ambinter ( 1 )
SID 48585790 - External ID: ST5406530
   ChemExper Chemical Directory ( 1 )
   ChemSpider ( 8 )   
   ChemSynthesis ( 1 )
SID 56273661 - External ID: 3685
   MP Biomedicals ( 1 )
SID 56368343 - External ID: 203164
   R&D Chemicals ( 1 )
SID 29201536 - External ID: JRD-0087
   Sigma-Aldrich ( 1 )
SID 24853123 - External ID: 219363_ALDRICH

Theoretical Properties: 1 Link
   ChemDB ( 1 )
SID 4919720 - External ID: 4115639

Toxicology: 1 Link
   ChemIDplus ( 1 )
SID 153024 - External ID: 000392858
     

2D

3D
Compound ID9807
Molecular Weight164.100273 [g/mol]
Molecular FormulaC7H4F4
XLogP33
H-Bond Donor0
H-Bond Acceptor4


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