UCSF

ZINC02507890

Draw Identity 99% 90% 80% 70%

Substance Information

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

Popular Name: 5-Chloro-2-methylbenzonitrile 5-Chloro-2-methylbenzonitrile

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CAS Numbers: 50712-70-4 , [50712-70-4]

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 -4.72 0 1 0 24 151.596 0 ↓

Vendor Notes

Note Type Comments Provided By
MP 43-45° Fluorochem Matrix Scientific
BP 86°/3mm Matrix Scientific
purity 9.500000000000000e+001 Enamine Building Blocks Enamine Building Blocks
Purity 98% Matrix Scientific
Warnings IRRITANT-HARMFUL Matrix Scientific

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

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