UCSF

ZINC04244987

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
November 16th, 2005 11 Yes

Popular Name: 5-Bromo-2-(trifluoromethyl)pyridine 5-Bromo-2-(trifluoromethyl)pyridine

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CAS Numbers: 436799-32- , 436799-32-5 , 436799-33-6 , [436799-32-5]

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) 2.64 1.77 -3.85 0 1 0 13 225.995 1 ↓
Lo Low (pH 4.5-6) 2.64 1.82 -31.24 1 1 1 14 227.003 1 ↓

Vendor Notes

Note Type Comments Provided By
Melting_Point 39-40? Alfa-Aesar
Melting_Point 39-40° Alfa-Aesar
MP 40 TCI
MP 41-42°(sub.) Oakwood Chemical
Mp [°C] 42 - 43 Acros Organics
BP 68-70°/10mm Matrix Scientific
Boiling_Point 76-78?/18mm Alfa-Aesar
Boiling_Point 76-78°/18mm Alfa-Aesar
BP 78 / 25 TCI
Purity 98% Matrix Scientific
H phrase H301: Toxic if swallowed Acros Organics
H phrase H301: Toxic if swallowed; H315: Causes skin irritation; H319: Causes serious eye irritation; H335: May cause respiratory 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; P280: Wear protective gloves/protective clothing/eye protection/face protection; P301+ P312: IF SWALLOWED: Call a POISON CENTER or doctor/physician if you feel unwell; P302 + P352: IF ON SKIN: Wash wi Acros Organics

Activity (Go SEA)

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

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