UCSF

ZINC05226869

Annotations

Vendors

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) 1.06 2.46 -2.17 0 1 0 9 86.134 0

Vendor Notes

Note Type Comments Provided By
Mp [°C] 136 Acros Organics
Melting_Point 136? Alfa-Aesar
Melting_Point 136° Alfa-Aesar
BP 78 TCI
BP [°C] 78 - 80 Acros Organics
Boiling_Point 80-82? Alfa-Aesar
Boiling_Point 80-82° Alfa-Aesar
Purity 99% Fluorochem
PUBCHEM_PATENT_ID EP0249245A2; EP0273349A2; EP0320006A2; EP0869120A1; EP0966961A1; EP0976328A2; EP0976328A3; EP0988287A1; EP1005455A1; EP1005456A1; US4761420; US4920225; US5786359; US6118007; US6140350; WO1998056764A1; WO1999009008A1; WO1999009009A1; WO1999047520A1; WO2000 IBM Patent Data
PUBCHEM_PATENT_ID EP0992500A2 IBM Patent Data
Hazard F: Highly flammable Acros Organics
Hazard F: Highly flammable; XN: Harmful Acros Organics
H phrase H225: Highly flammable liquid and vapor; H302: Harmful if swallowed; H315: Causes skin irritation; H318: Causes serious eye damage; EUH019: May form explosive peroxides Acros Organics
H phrase H335: May cause respiratory irritation Acros Organics
P phrase P210: Keep away from heat/sparks/open flames/hot surfaces. - No smoking; P305 + P351 + P338: IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing; P280: Wear protective gloves/prot Acros Organics
P phrase P261: Avoid breathing dust/fume/gas/mist/vapors/spray Acros Organics
R phrase R11: Highly flammable. Acros Organics
R phrase R11: Highly flammable.; R22: Harmful if swallowed.; R38: Irritating to skin.; R41: Risk of serious damage to eyes.; R19: May form explosive peroxides. Acros Organics
S phrase S16: Keep away from sources of ignition - No smoking. Acros Organics

Activity (Go SEA)

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