1,2,3-trifluoro-5-isocyanatobenzene

• ChemBase ID: 27599
• Molecular Formular: C7H2F3NO
• Molecular Mass: 173.0920896
• Monoisotopic Mass: 173.00884835
• SMILES: c1(c(cc(cc1F)N=C=O)F)F
• Canonical SMILES: O=C=Nc1cc(F)c(c(c1)F)F
• InChI: InChI=1S/C7H2F3NO/c8-5-1-4(11-3-12)2-6(9)7(5)10/h1-2H
• InChIKey: PISHPAJOGZXLCG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2,3-trifluoro-5-isocyanatobenzene
• IUPAC Traditional name: 1,2,3-trifluoro-5-isocyanatobenzene
• Synonyms: 1,2,3-Trifluoro-5-isocyanatobenzene

Database IDs

• MDL Number: MFCD09971931
• PubChem SID: 160990906
• PubChem CID: 25218974

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.3109074
• LogD (pH = 7.4): 2.3109074
• Log P: 2.3109074
• Molar Refractivity: 35.7792 cm^3
• Polarizability: 12.114295 Å^3
• Polar Surface Area: 29.43 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%