UCSF

ZINC01841094

Substance Information

In ZINC since Heavy atoms Benign functionality
October 9th, 2004 7 No

CAS Numbers: 2695-47-8 , [2695-47-8]

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) 2.98 5.77 -1.23 0 0 0 0 163.058 4

Vendor Notes

Note Type Comments Provided By
BP 147 TCI
Boiling_Point 147? Alfa-Aesar
Boiling_Point 147° Alfa-Aesar
BP 43-44°/12mm Oakwood Chemical
BP [°C] 47 - 51 (p=16 torr) Acros Organics
BP 48-49°/16mm Matrix Scientific
Purity 95% Fluorochem
Purity 97% Matrix Scientific
H phrase H335: May cause respiratory irritation Acros Organics
H phrase H335: May cause respiratory irritation; H315: Causes skin irritation; H319: Causes serious eye irritation; H226: Flammable liquid and vapor Acros Organics
Warnings IRRITANT, FLAMMABLE Matrix Scientific
P phrase P261: Avoid breathing dust/fume/gas/mist/vapors/spray Acros Organics
P phrase P261: Avoid breathing dust/fume/gas/mist/vapors/spray; P302+ P352: IF ON SKIN: Wash with plenty of soap and water; P280: Wear protective gloves/protective clothing/eye protection/face protection; P305 + P351 + P338: IF IN EYES: Rinse cautiously with water Acros Organics
R phrase R10: Flammable. Acros Organics
R phrase R10: Flammable.; R36/37/38: Irritating to eyes, respiratory system and skin. Acros Organics
S phrase S16: Keep away from sources of ignition - No smoking. Acros Organics
S phrase S16: Keep away from sources of ignition - No smoking.; S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.; S37/39: Wear suitable gloves and eye/face protection. 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.