UCSF

ZINC02579790

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Substance Information

In ZINC since Heavy atoms Benign functionality
October 27th, 2004 15 Yes

Popular Name: 3-oxo-3-[4-(trifluoromethyl)phenyl]propanenitrile 3-oxo-3-[4-(trifluoromethyl)phen…

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CAS Numbers: 71682-94-5 , [71682-94-5]

Download: MOL2 SDF SMILES Flexibase

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.81 6.44 -15.64 0 2 0 41 213.158 3 ↓

Vendor Notes

Note Type Comments Provided By
melting_point 43 - 45 KeyOrganics
MP 43-45° Matrix Scientific
MP 48 - 50 Enamine Building Blocks
MP 48...50 Enamine Building Blocks
purity 9.500000000000000e+001 Enamine Building Blocks Enamine Building Blocks
Purity 95% Fluorochem
Purity >95% Matrix Scientific
Warnings IRRITANT Matrix Scientific

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Analogs ( Draw Identity 99% 90% 80% 70% )