UCSF

ZINC00581965

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
July 24th, 2004 11 Yes

Popular Name: Methyl 4-iodobenzoate Methyl 4-iodobenzoate

Find On: PubMed — Wikipedia — Google

CAS Numbers: 619-44-3 , [619-44-3]

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) 3.19 1.5 -4.38 0 2 0 26 262.046 2 ↓

Vendor Notes

Note Type Comments Provided By
MP 112-116° Oakwood Chemical
Mp [°C] 113 - 117 Acros Organics
MP 114 TCI
MP 114 - 116 Enamine Building Blocks
Melting_Point 114-116? Alfa-Aesar
Melting_Point 114-116° Alfa-Aesar
MP 114...116 Enamine Building Blocks
MP 114° Matrix Scientific
purity 9.500000000000000e+001 Enamine Building Blocks Enamine Building Blocks
Purity 95% Fluorochem
Purity 98% Matrix Scientific
Purity 99% Fluorochem
Purity 99.0% APIChem
H phrase H335: May cause respiratory irritation Acros Organics
H phrase H411: Toxic to aquatic life with long lasting effects Acros Organics
Warnings IRRITANT Matrix Scientific
Hazard N: Dangerous for the environment Acros Organics
P phrase P261: Avoid breathing dust/fume/gas/mist/vapors/spray Acros Organics
P phrase P273: Avoid release to the environment Acros Organics
R phrase R36/37/38: Irritating to eyes, respiratory system and skin. Acros Organics
R phrase R51/53: Toxic to aquatic organisms, may cause long-term adverse effects in the aquatic environment. Acros Organics
S phrase S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. Acros Organics
Hazard XI: Irritant Acros Organics

Activity (Go SEA)

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

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