UCSF

ZINC00167183

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
July 23rd, 2004 10 Yes

Popular Name: 3-Chloro-2-methylbenzonitrile 3-Chloro-2-methylbenzonitrile

Find On: PubMed — Wikipedia — Google

CAS Numbers: 54454-12-5 , [54454-12-5]

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) 2.72 2.59 -4.73 0 1 0 24 151.596 0 ↓

Vendor Notes

Note Type Comments Provided By
Boiling_Point 120?/22mm Alfa-Aesar
Boiling_Point 120°/22mm Alfa-Aesar
Melting_Point 20-23? Alfa-Aesar
Melting_Point 20-23° Alfa-Aesar
MP 21-23° 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.