UCSF

ZINC02146840

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Substance Information

In ZINC since Heavy atoms Benign functionality
October 12th, 2004 12 Yes

Popular Name: 3-(4-Methoxyphenyl)propionitrile 3-(4-Methoxyphenyl)propionitrile

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CAS Numbers: 22442-48-4 , [22442-48-4]

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) 1.88 5.75 -8.24 0 2 0 33 161.204 3 ↓

Vendor Notes

Note Type Comments Provided By
BP 105°/1mm Matrix Scientific
BP 172-173°/17mm Oakwood Chemical
Purity 99% Matrix Scientific
Warnings IRRITANT, IRRITANT-HARMFUL Matrix Scientific
Warnings Irritant/Irritant-Harmful Matrix Scientific

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