UCSF

ZINC00164749

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
July 23rd, 2004 17 No

Popular Name: 3,5-Bis(trifluoromethyl)phenyl isothiocyanate 3,5-Bis(trifluoromethyl)phenyl i…

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CAS Numbers: 23165-29-9 , [23165-29-9]

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) 5.02 4.67 -2.48 0 1 0 12 271.185 3 ↓

Vendor Notes

Note Type Comments Provided By
Boiling_Point 109-110?/35mm Alfa-Aesar
Boiling_Point 109-110°/35mm Alfa-Aesar
BP 110°/35mm Matrix Scientific
BP [°C] 63 (p=1.5 torr) Acros Organics
BP 95 / 19 TCI
Purity 98% Fluorochem
Purity 99% Matrix Scientific
Hazard C: Corrosive Acros Organics
H phrase H314: Causes severe skin burns and eye damage Acros Organics
H phrase H314: Causes severe skin burns and eye damage; H302: Harmful if swallowed; H312: Harmful in contact with skin; H332: Harmful if inhaled Acros Organics
P phrase P280: Wear protective gloves/protective clothing/eye protection/face protection Acros Organics
P phrase P280: Wear protective gloves/protective clothing/eye protection/face protection; P264: Wash face, hands and any exposed skin thoroughly after handling; P260: Do not breathe dust/fume/gas/mist/vapors/spray; P301 + P330 + P331: IF SWALLOWED: rinse mouth. Do Acros Organics
R phrase R20/21/22: Harmful by inhalation, in contact with skin and if swallowed. Acros Organics
R phrase R20/21/22: Harmful by inhalation, in contact with skin and if swallowed.; R34: Causes burns. Acros Organics
Warnings TOXIC, CORROSIVE Matrix Scientific
Warnings Toxic/Corrosive/Refrigerate Matrix Scientific

Activity (Go SEA)

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

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