UCSF

ZINC96308811

Substance Information

In ZINC since Heavy atoms Benign functionality
May 7th, 2014 0 Yes

CAS Numbers: 670-95-1 , [670-95-1]

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) 1.60 5.72 -9 1 2 0 29 144.177 1

Vendor Notes

Note Type Comments Provided By
Mp [°C] 128 - 131 Acros Organics
Melting_Point 143-145? Alfa-Aesar
Melting_Point 143-145° Alfa-Aesar
Purity 95% Fluorochem
H phrase H315: Causes skin irritation; H319: Causes serious eye irritation; H335: May cause respiratory irritation Acros Organics
P phrase P280: Wear protective gloves/protective clothing/eye protection/face protection; P305 + P351 + P338: IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing 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% )

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