UCSF

ZINC01081100

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
August 8th, 2004 17 No

Popular Name: 3,5-Bis(trifluoromethyl)nitrobenzene 3,5-Bis(trifluoromethyl)nitroben…

Find On: PubMed — Wikipedia — Google

CAS Numbers: 328-75-6 , [328-75-6]

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) 3.62 6.05 -4.01 0 3 0 45 259.105 3 ↓

Vendor Notes

Note Type Comments Provided By
BP [°C] 71 - 72 (p=7 torr) Acros Organics
BP 72 / 6.8 TCI
BP 72°/7mm Matrix Scientific
Boiling_Point 75-76?/11mm Alfa-Aesar
Boiling_Point 75-76°/11mm Alfa-Aesar
Purity 98% Matrix Scientific
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 S24/25: Avoid contact with skin and eyes. Acros Organics
Hazard XI: Irritant Acros Organics

Activity (Go SEA)

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