UCSF

ZINC00164867

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
July 23rd, 2004 13 Yes

Popular Name: 3-(Trifluoromethoxy)benzonitrile 3-(Trifluoromethoxy)benzonitrile

Find On: PubMed — Wikipedia — Google

CAS Numbers: 52771-22-9 , [52771-22-9]

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 4.11 -4.76 0 2 0 33 187.12 2 ↓

Vendor Notes

Note Type Comments Provided By
Purity 97% Matrix Scientific
H phrase H315: Causes skin irritation; H319: Causes serious eye irritation; H335: May cause respiratory irritation; H302: Harmful if swallowed; H312: Harmful in contact with skin; H332: Harmful if inhaled Acros Organics
Warnings IRRITANT, TOXIC Matrix Scientific
P phrase P280: Wear protective gloves/protective clothing/eye protection/face protection; P305 + P351 + P338: IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing Acros Organics
R phrase R20/21/22: Harmful by inhalation, in contact with skin and if swallowed.; R36/37/38: Irritating to eyes, respiratory system and skin. Acros Organics
S phrase 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. Acros Organics
Warnings Toxic/Irritant Matrix Scientific
Hazard XN: Harmful Acros Organics

Activity (Go SEA)

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