UCSF

ZINC01395181

Substance Information

In ZINC since Heavy atoms Benign functionality
August 17th, 2004 16 Yes

CAS Numbers: 612-96-4 , [612-96-4]

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) 3.83 0.81 -8.32 0 1 0 12 205.26 1
Lo Low (pH 4.5-6) 3.83 0.93 -25.68 1 1 1 14 206.268 1

Vendor Notes

Note Type Comments Provided By
BP [°C] 363 Acros Organics
Boiling_Point 363? Alfa-Aesar
Boiling_Point 363° Alfa-Aesar
Mp [°C] 82 - 84 Acros Organics
Melting_Point 82-84? Alfa-Aesar
Melting_Point 82-84° Alfa-Aesar
melting_point 84 - 85 KeyOrganics
Purity 97% Fluorochem
H phrase H315: Causes skin irritation; H319: Causes serious eye irritation; H335: May cause respiratory irritation Acros Organics
P phrase P302 + P352: IF ON SKIN: Wash with plenty of soap and water; P305 + P351 + P338: IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing; P304 + P340: IF INHALED: Remove to fresh air Acros Organics
R phrase R36/37/38: Irritating to eyes, respiratory system and skin. Acros Organics
S phrase S24/25: Avoid contact with skin and eyes. Acros Organics
Hazard XI: Irritant Acros Organics

Activity (Go SEA)

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