2-amino-3,5,6-trifluorobenzene-1,4-dicarbonitrile

• ChemBase ID: 96206
• Molecular Formular: C8H2F3N3
• Molecular Mass: 197.1167896
• Monoisotopic Mass: 197.02008174
• SMILES: N#Cc1c(c(c(c(c1F)F)C#N)F)N
• Canonical SMILES: N#Cc1c(F)c(N)c(c(c1F)F)C#N
• InChI: InChI=1S/C8H2F3N3/c9-5-3(1-12)7(11)8(14)4(2-13)6(5)10/h14H2
• InChIKey: JJQQOCSLHWPLLT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-3,5,6-trifluorobenzene-1,4-dicarbonitrile
• IUPAC Traditional name: 2-amino-3,5,6-trifluorobenzene-1,4-dicarbonitrile
• Synonyms: 2-Amino-3,5,6-trifluoroterephthalonitrile; 2-Amino-3,5,6-trifluoroterephthalonitrile; 2-氨基-3,5,6-三氟对苯二腈

Database IDs

• CAS Number: 133622-66-9
• MDL Number: MFCD00075468
• PubChem SID: 162082855; 24862430
• PubChem CID: 607519

CALCULATED PROPERTIES

• Acid pKa: 14.388297
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.284618
• LogD (pH = 7.4): 1.284618
• Log P: 1.284618
• Molar Refractivity: 42.8508 cm^3
• Polarizability: 14.550317 Å^3
• Polar Surface Area: 73.6 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 138-140 °C(lit.); 138-140°C

Safety Information

• Storage Warning: Harmful
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 26-37/39
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H315-H319-H332-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 98%
• Linear Formula: H2NC6F3(CN)2