UCSF

ZINC00164904

Draw Identity 99% 90% 80% 70%

Substance Information

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

Popular Name: 4-Bromo-2-methylphenyl isocyanate 4-Bromo-2-methylphenyl isocyanate

Find On: PubMed — Wikipedia — Google

CAS Numbers: 1591-98-6 , [1591-98-6]

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) 2.95 0.79 -1.93 0 2 0 29 212.046 1 ↓

Vendor Notes

Note Type Comments Provided By
Melting_Point 47-51? Alfa-Aesar
Melting_Point 47-51° Alfa-Aesar

Activity (Go SEA)

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

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