UCSF

ZINC00152307

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
July 23rd, 2004 11 No

Popular Name: 4-(Chloromethyl)phenyl isocyanate 4-(Chloromethyl)phenyl isocyanate

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CAS Numbers: 29173-65-7 , [29173-65-7]

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) 2.34 1.07 -3.33 0 2 0 29 167.595 2 ↓

Vendor Notes

Note Type Comments Provided By
Boiling_Point 115-117?/10mm Alfa-Aesar
Boiling_Point 115-117°/10mm Alfa-Aesar
Melting_Point 30-35? Alfa-Aesar
Melting_Point 30-35° Alfa-Aesar

Activity (Go SEA)

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

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