UCSF

ZINC02528205

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Substance Information

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

Popular Name: 3,5-Dimethylbenzonitrile 3,5-Dimethylbenzonitrile

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CAS Numbers: 22445-42-7 , 261952-04-9 , [22445-42-7]

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) 2.52 3.22 -4.52 0 1 0 23 131.178 0 ↓

Vendor Notes

Note Type Comments Provided By
MP 42-43° 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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