UCSF

ZINC15446234

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Substance Information

In ZINC since Heavy atoms Benign functionality
July 25th, 2008 10 Yes

Popular Name: 4-Chloro-3-methylbenzonitrile 4-Chloro-3-methylbenzonitrile

Find On: PubMed — Wikipedia — Google

CAS Numbers: 4387-31-9 , [4387-31-9]

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) 2.75 5.98 -4.12 0 1 0 24 151.596 0 ↓

Vendor Notes

Note Type Comments Provided By
MP 62-64° Oakwood Chemical
Purity 95% Fluorochem
Purity 95+% Matrix Scientific
Warnings IRRITANT Matrix Scientific
PUBCHEM_PATENT_ID WO2000058288A1 IBM Patent Data

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

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