4-(4-cyano-2,3,5,6-tetrafluorophenyl)-2,3,5,6-tetrafluorobenzonitrile

• ChemBase ID: 139006
• Molecular Formular: C14F8N2
• Molecular Mass: 348.1504256
• Monoisotopic Mass: 347.99337377
• SMILES: C(#N)c1c(c(c(c(c1F)F)c1c(c(c(c(c1F)F)C#N)F)F)F)F
• Canonical SMILES: N#Cc1c(F)c(F)c(c(c1F)F)c1c(F)c(F)c(c(c1F)F)C#N
• InChI: InChI=1S/C14F8N2/c15-7-3(1-23)8(16)12(20)5(11(7)19)6-13(21)9(17)4(2-24)10(18)14(6)22
• InChIKey: HNVWQUWFHAHEHY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-cyano-2,3,5,6-tetrafluorophenyl)-2,3,5,6-tetrafluorobenzonitrile
• IUPAC Traditional name: 4-(4-cyano-2,3,5,6-tetrafluorophenyl)-2,3,5,6-tetrafluorobenzonitrile
• Synonyms: 2,2′,3,3′,5,5′,6,6′-Octafluoro-4,4′-biphenyldicarbonitrile; 2,2′,3,3′,5,5′,6,6′-八氟-4,4′-联苯甲腈

Database IDs

• CAS Number: 28442-30-0
• MDL Number: MFCD00134239
• PubChem SID: 24862327; 162233257
• PubChem CID: 631555

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.474279
• LogD (pH = 7.4): 4.474279
• Log P: 4.474279
• Molar Refractivity: 64.3686 cm^3
• Polarizability: 23.346916 Å^3
• Polar Surface Area: 47.58 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 132-134 °C(lit.)

Safety Information

• European Hazard Symbols: Harmful (Xn)
• UN Number: 3152
• German water hazard class: 3
• Hazard Class: 9
• Packing Group: 2
• 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
• RID/ADR: UN 3152 9/PG 2

Product Information

• Purity: 98%
• Linear Formula: NCC6F4C6F4CN