UCSF

ZINC00153952

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
July 23rd, 2004 12 Yes

Popular Name: 2-Methyl-3-(trifluoromethyl)aniline 2-Methyl-3-(trifluoromethyl)aniline

Find On: PubMed — Wikipedia — Google

CAS Numbers: 54396-44-0 , [54396-44-0]

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) 2.67 1.62 -3.66 2 1 0 26 175.153 1 ↓

Vendor Notes

Note Type Comments Provided By
BP [°C] 108 - 110 Acros Organics
Melting_Point 37-40? Alfa-Aesar
Melting_Point 37-40° Alfa-Aesar
MP 38-42° Oakwood Chemical
MP 38-42°C Matrix Scientific
Mp [°C] 39 - 41 Acros Organics
MP 40 TCI
Boiling_Point 62-64?/4mm Alfa-Aesar
Boiling_Point 62-64°/4mm Alfa-Aesar
purity 9.500000000000000e+001 Enamine Building Blocks Enamine Building Blocks
Purity 98% Matrix Scientific
H phrase H315: Causes skin irritation Acros Organics
H phrase 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; 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 wate Acros Organics
S phrase S24/25: Avoid contact with skin and eyes. Acros Organics
Warnings Toxic Matrix Scientific

Activity (Go SEA)

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

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