UCSF

ZINC01648302

Substance Information

In ZINC since Heavy atoms Benign functionality
October 7th, 2004 8 Yes

CAS Numbers: 1678-91-7 , [1678-91-7]

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) 3.66 6.11 0.01 0 0 0 0 112.216 1

Vendor Notes

Note Type Comments Provided By
Mp [°C] 111 Acros Organics
BP [°C] 130 - 132 Acros Organics
BP 132 TCI
Purity 95% Fluorochem
Hazard F: Highly flammable Acros Organics
Hazard F: Highly flammable; XN: Harmful Acros Organics
H phrase H225: Highly flammable liquid and vapor Acros Organics
H phrase H225: Highly flammable liquid and vapor; H304: May be fatal if swallowed and enters airways Acros Organics
P phrase P210: Keep away from heat/sparks/open flames/hot surfaces. - No smoking Acros Organics
P phrase P210: Keep away from heat/sparks/open flames/hot surfaces. - No smoking; P301 + P310: IF SWALLOWED: Immediately call a POISON CENTER or doctor/physician; P331: Do NOT induce vomiting; P403 + P233: Store in a well-ventilated place. Keep container tightly c Acros Organics
R phrase R11: Highly flammable. Acros Organics
R phrase R11: Highly flammable.; R65: Harmful: may cause lung damage if swallowed. 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% )