UCSF

ZINC00056533

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Substance Information

In ZINC since Heavy atoms Benign functionality
July 23rd, 2004 14 No

Popular Name: 4-Fluoro-3-nitrobenzotrifluoride 4-Fluoro-3-nitrobenzotrifluoride

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CAS Numbers: 367-86-2 , [367-86-2]

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) 2.88 4.53 -7.66 0 3 0 46 209.098 2 ↓

Vendor Notes

Note Type Comments Provided By
BP 208 / 262 TCI
Boiling_Point 91-92?/15mm Alfa-Aesar
Boiling_Point 91-92°/15mm Alfa-Aesar
BP [°C] 92 (p=15 torr) Acros Organics
BP 92°/15mm Fluorochem
Purity 95% Fluorochem
Purity 95+% Matrix Scientific
Purity 97% APIChem
Purity 99% Fluorochem
Warnings Flammable 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; H226: Flammable liquid and vapor Acros Organics
Warnings IRRITANT Matrix Scientific
Notes JOC., 56, 6406 (1991): Nitro group can be displaced using KF in sulpholane with the presence of a nitrile trap. Apollo 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 R10: Flammable. Acros Organics
R phrase R10: Flammable.; R36/37/38: Irritating to eyes, respiratory system and skin. Acros Organics
S phrase S16: Keep away from sources of ignition - No smoking. Acros Organics
S phrase S16: Keep away from sources of ignition - No smoking.; S24/25: Avoid contact with skin and eyes. Acros Organics
Hazard XI: Irritant Acros Organics

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