UCSF

ZINC00157054

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
July 23rd, 2004 12 Yes

Popular Name: 2-(Trifluoromethyl)benzonitrile 2-(Trifluoromethyl)benzonitrile

Find On: PubMed — Wikipedia — Google

CAS Numbers: 447-60-9 , [116-63-2] , [447-60-9]

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) 2.54 4.49 -8.26 0 1 0 24 171.121 1 ↓

Vendor Notes

Note Type Comments Provided By
Melting_Point 17-18? Alfa-Aesar
Melting_Point 17-18° Alfa-Aesar
Boiling_Point 204-206? Alfa-Aesar
Boiling_Point 204-206° Alfa-Aesar
BP 206 TCI
MP 7.5° Matrix Scientific
Purity 98% Matrix Scientific
Warnings LACHRYMATOR Matrix Scientific
Warnings Toxic/Lachrymator Matrix Scientific

Activity (Go SEA)

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

No pre-computed analogs available. Try a structural similarity search.