UCSF

ZINC02507891

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
October 27th, 2004 10 Yes

Popular Name: 4-Chloro-2-methylbenzonitrile 4-Chloro-2-methylbenzonitrile

Find On: PubMed — Wikipedia — Google

CAS Numbers: 50712-68-0 , [50712-68-0]

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) 2.75 2.6 -4.05 0 1 0 24 151.596 0 ↓

Vendor Notes

Note Type Comments Provided By
MP 56-58° Matrix Scientific
Melting_Point 57-61? Alfa-Aesar
Melting_Point 57-61° Alfa-Aesar
BP 85-86°/3mm Matrix Scientific
Purity 98% Matrix Scientific
Warnings IRRITANT-HARMFUL Matrix Scientific

Activity (Go SEA)

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

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