UCSF

ZINC02575049

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
October 27th, 2004 11 No

Popular Name: 3,4,5-Trifluorobenzaldehyde 3,4,5-Trifluorobenzaldehyde

Find On: PubMed — Wikipedia — Google

CAS Number: 132123-54-7

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) 2.08 3.8 -8.46 0 1 0 17 160.094 1 ↓

Vendor Notes

Note Type Comments Provided By
BP [°C] 174 Acros Organics
Boiling_Point 174? Alfa-Aesar
M.P 174C Indofine
Boiling_Point 174° Alfa-Aesar
Melting_Point 24-26? Alfa-Aesar
Melting_Point 24-26° Alfa-Aesar
MP 25 - 27 Enamine Building Blocks
MP 25...27 Enamine Building Blocks
Mp [°C] 25.3 Acros Organics
purity 9.500000000000000e+001 Enamine Building Blocks Enamine Building Blocks
Purity 97% Fluorochem
Purity 98% Matrix Scientific
H phrase H315: Causes skin irritation Acros Organics
H phrase H315: Causes skin irritation; H319: Causes serious eye irritation; H317: May cause an allergic skin reaction; H335: May cause respiratory irritation; H302: Harmful if swallowed; H411: Toxic to aquatic life with long lasting effects Acros Organics
Warnings IRRITANT Matrix Scientific
Warnings Irritant/Store in Freezer Matrix Scientific
P phrase P280: Wear eye protection/face protection Acros Organics
P phrase P280: Wear eye protection/face protection; P261: Avoid breathing dust/fume/gas/mist/vapors/spray; P273: Avoid release to the environment; P301+ P312: IF SWALLOWED: Call a POISON CENTER or doctor/physician if you feel unwell; P302+ P352: IF ON SKIN: Wash w Acros Organics
R phrase R22: Harmful if swallowed. Acros Organics
R phrase R22: Harmful if swallowed.; R36/37/38: Irritating to eyes, respiratory system and skin.; R43: May cause sensitisation by skin contact.; R51/53: Toxic to aquatic organisms, may cause long-term adverse effects in the aquatic environment. 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.; S29: Do not empty into drains.; S36/37/39: Wear suitable protective clothing, gloves and eye/face protection.; S57: Use appropriate container to avoid envi Acros Organics
SOLUBILITY Soluble in most organic salvents Indofine
Hazard XN: Harmful Acros Organics
Hazard XN: Harmful; N: Dangerous for the environment Acros Organics

Activity (Go SEA)

Rings

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

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