UCSF

ZINC00167217

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
July 23rd, 2004 10 No

Popular Name: p-Tolyl isothiocyanate p-Tolyl isothiocyanate

Find On: PubMed — Wikipedia — Google

CAS Numbers: 103-89-9 , 622-59-3 , [622-59-3]

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) 3.75 0.66 -3.56 0 1 0 12 149.218 1 ↓

Vendor Notes

Note Type Comments Provided By
BP 116°/15mm Fluorochem
Melting_Point 23-26? Alfa-Aesar
Melting_Point 23-26° Alfa-Aesar
Boiling_Point 236-238? Alfa-Aesar
Boiling_Point 236-238° Alfa-Aesar
MP 25-26° Fluorochem
Purity 97% Fluorochem

Activity (Go SEA)

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

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