UCSF

ZINC00354552

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
July 23rd, 2004 13 No

Popular Name: Methyl 3-nitrobenzoate Methyl 3-nitrobenzoate

Find On: PubMed — Wikipedia — Google

CAS Numbers: 618-95-1 , [618-95-1]

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) 2.04 2.85 -10.84 0 5 0 72 181.147 3 ↓

Vendor Notes

Note Type Comments Provided By
BP [°C] 279 Acros Organics
Boiling_Point 279? Alfa-Aesar
Boiling_Point 279° Alfa-Aesar
Mp [°C] 76 - 80 Acros Organics
Melting_Point 77-80? Alfa-Aesar
Melting_Point 77-80° Alfa-Aesar
MP 78 TCI
M.P 78-80 °C Indofine
Purity 95% Fluorochem
S phrase S24/25: Avoid contact with skin and eyes. Acros Organics

Activity (Go SEA)

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