UCSF

ZINC01081146

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
August 8th, 2004 14 No

Popular Name: 5-(Trifluoromethoxy)salicylaldehyde 5-(Trifluoromethoxy)salicylaldehyde

Find On: PubMed — Wikipedia — Google

CAS Numbers: 93249-62-8 , [93249-62-8]

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) 2.61 1.25 -7.29 1 3 0 47 206.119 3 ↓

Vendor Notes

Note Type Comments Provided By
Mp [°C] 31 - 33 Acros Organics
Melting_Point 31-33? Alfa-Aesar
Melting_Point 31-33° Alfa-Aesar
BP [°C] 82 (p=60 torr) Acros Organics
Boiling_Point 82?/60mm Alfa-Aesar
Boiling_Point 82°/60mm Alfa-Aesar
Purity 95% Fluorochem
Purity 95+% Matrix Scientific
Purity 98% Fluorochem
H phrase H315: Causes skin irritation Acros Organics
H phrase H315: Causes skin irritation; H335: May cause respiratory irritation; H319: Causes serious eye irritation Acros Organics
Warnings IRRITANT 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 R36/37/38: Irritating to eyes, respiratory system and skin. Acros Organics
S phrase S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. Acros Organics
S phrase 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.