UCSF

ZINC00061511

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
July 23rd, 2004 14 Yes

Popular Name: Dimethyl isophthalate Dimethyl isophthalate

Find On: PubMed — Wikipedia — Google

CAS Numbers: 1459-93-4 , [744-45-6]

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) 2.26 5.78 -11.05 0 4 0 53 194.186 4 ↓

Vendor Notes

Note Type Comments Provided By
BP [°C] 124 (p=12 torr) Acros Organics
BP 124 / 2 TCI
Boiling_Point 282? Alfa-Aesar
Boiling_Point 282° Alfa-Aesar
Melting_Point 67-70? Alfa-Aesar
Melting_Point 67-70° Alfa-Aesar
MP 68 - 71 Enamine Building Blocks
MP 68...71 Enamine Building Blocks
MP 69 TCI
purity 9.500000000000000e+001 Enamine Building Blocks Enamine Building Blocks
Purity 95% Fluorochem
Purity 99%min APIChem
Mp [°C] >66 Acros Organics
S phrase S24/25: Avoid contact with skin and eyes. Acros Organics

Activity (Go SEA)

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