UCSF

ZINC19738649

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Substance Information

In ZINC since Heavy atoms Benign functionality
November 8th, 2008 12 No

Popular Name: 5-(Trifluoromethyl)pyridine-2-carboxaldehyde 5-(Trifluoromethyl)pyridine-2-ca…

Find On: PubMed — Wikipedia — Google

CAS Numbers: 31224-82-5 , N/A , [31224-82-5]

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) 1.46 3.34 -4.65 0 2 0 30 175.109 2 ↓

Vendor Notes

Note Type Comments Provided By
Mp [°C] 31 - 33 Acros Organics
Melting_Point 31-33? Alfa-Aesar
MP 31-33° Matrix Scientific
Purity 95% Matrix Scientific
H phrase H315: Causes skin irritation Acros Organics
H phrase H315: Causes skin irritation; H302: Harmful if swallowed; H319: Causes serious eye irritation; H317: May cause an allergic skin reaction; H334: May cause allergy or asthma symptoms or breathing difficulties if inhaled; H335: May cause respiratory irritati Acros Organics
Warnings IRRITANT, AIR SENSITIVE Matrix Scientific
Warnings Irritant/Air Sensitive/Refrigerate Matrix Scientific
Warnings Irritant/Air Sensitive/Refrigerate/Stored under Argon 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; P304 + P341: IF INHALED: If breathing is difficult, remove to fresh air and keep at rest in a position comfortable for breathing; P342 + P311: If experiencing respiratory symptoms: Call a POISON CENTE 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.; R42/43: May cause sensitisation by inhalation and skin contact. Acros Organics
S phrase S22: Do not breathe dust. Acros Organics
S phrase S22: Do not breathe dust.; S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.; S36/37/39: Wear suitable protective clothing, gloves and eye/face protection.; S45: In case of accident or if you feel unwell, s Acros Organics
Hazard XN: Harmful Acros Organics

Activity (Go SEA)

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