UCSF

ZINC00164849

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Substance Information

In ZINC since Heavy atoms Benign functionality
July 23rd, 2004 13 No

Popular Name: 4-(Trifluoromethyl)phenyl isocyanate 4-(Trifluoromethyl)phenyl isocya…

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CAS Numbers: 1548-13-6 , 1645-65-4 , [1548-13-6]

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) 2.66 3.19 -2.64 0 2 0 29 187.12 2 ↓

Vendor Notes

Note Type Comments Provided By
BP 132°/20mm Matrix Scientific
BP 59 / 10 TCI
Boiling_Point 91-94?/35mm Alfa-Aesar
Boiling_Point 91-94°/35mm Alfa-Aesar
Purity 95% Matrix Scientific
Warnings IRRITANT Matrix Scientific
Warnings Toxic/Moisture Sensitive/Refrigerate/Lachrymator Matrix Scientific
PUBCHEM_PATENT_ID US5082937 IBM Patent Data
PUBCHEM_PATENT_ID WO1999067221A1 IBM Patent Data

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

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