2-(trifluoromethoxy)benzene-1,4-dicarbonitrile

• ChemBase ID: 8766
• Molecular Formular: C9H3F3N2O
• Molecular Mass: 212.1281296
• Monoisotopic Mass: 212.01974739
• SMILES: c1c(cc(c(c1)C#N)OC(F)(F)F)C#N
• Canonical SMILES: N#Cc1ccc(c(c1)OC(F)(F)F)C#N
• InChI: InChI=1S/C9H3F3N2O/c10-9(11,12)15-8-3-6(4-13)1-2-7(8)5-14/h1-3H
• InChIKey: SIJNPBWOOSQUOS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(trifluoromethoxy)benzene-1,4-dicarbonitrile
• IUPAC Traditional name: 2-(trifluoromethoxy)benzene-1,4-dicarbonitrile
• Synonyms: 1,4-Dicyano-2-(trifluoromethoxy)benzene; 2-(Trifluoromethoxy)benzene-1,4-dicarbonitrile; 2-(Trifluoromethoxy)terephthalonitrile 97%; 1,4-Dicyano-2-(trifluoromethoxy)benzene; 2-(Trifluoromethoxy)terephthalonitrile

Database IDs

• CAS Number: 175278-16-7
• MDL Number: MFCD00203479
• PubChem SID: 160972073
• PubChem CID: 2736880

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.1165497
• LogD (pH = 7.4): 3.1165497
• Log P: 3.1165497
• Molar Refractivity: 40.5715 cm^3
• Polarizability: 16.024483 Å^3
• Polar Surface Area: 56.81 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 79-81°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 97%