UCSF

ZINC00057042

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Substance Information

In ZINC since Heavy atoms Benign functionality
November 17th, 2005 14 Yes

Popular Name: 3-Fluoro-4-(trifluoromethyl)benzoic acid 3-Fluoro-4-(trifluoromethyl)benz…

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CAS Numbers: 115754-21-7 , [115754-21-7]

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) 2.84 3.63 -40.14 0 2 -1 40 207.102 2 ↓

Vendor Notes

Note Type Comments Provided By
Melting_Point 173-176? Alfa-Aesar
Melting_Point 173-176° Alfa-Aesar
MP 174 - 178 Enamine Building Blocks
MP 174-176° Matrix Scientific
MP 174-179° Oakwood Chemical
MP 174...178 Enamine Building Blocks
purity 9.500000000000000e+001 Enamine Building Blocks Enamine Building Blocks
Purity 97% Fluorochem
Warnings IRRITANT Matrix Scientific

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