4-fluoro-N-({4-[N-(4-fluorophenyl)carboximidoyl]phenyl}methylidene)aniline

• ChemBase ID: 100155
• Molecular Formular: C20H14F2N2
• Molecular Mass: 320.3353664
• Monoisotopic Mass: 320.1125049
• SMILES: N(=C\c1ccc(cc1)/C=N/c1ccc(cc1)F)/c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)/N=C/c1ccc(cc1)/C=N/c1ccc(cc1)F
• InChI: InChI=1S/C20H14F2N2/c21-17-5-9-19(10-6-17)23-13-15-1-2-16(4-3-15)14-24-20-11-7-18(22)8-12-20/h1-14H
• InChIKey: VBCDABROGMPOGB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-fluoro-N-({4-[N-(4-fluorophenyl)carboximidoyl]phenyl}methylidene)aniline
• IUPAC Traditional name: 4-fluoro-N-({4-[N-(4-fluorophenyl)carboximidoyl]phenyl}methylidene)aniline
• Synonyms: Terephthalbis(4-fluoroaniline); N,N′-(1,4-Phenylenedimethylidyne)bis(4-fluoroaniline); Terephthalbis(4-fluoroaniline); N,N′-Terephthalylidene-bis(4-fluoroaniline); N,N′-(1,4-亚苯基二次甲基)双(4-氟代苯胺); 对苯二甲基双(4-氟苯胺); 对苯二甲酸-双(4-氟代苯胺)

Database IDs

• CAS Number: 17866-84-1
• MDL Number: MFCD00017952
• PubChem SID: 24883626; 162086269
• PubChem CID: 321189

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 6.006
• LogD (pH = 7.4): 6.007157
• Log P: 6.0071716
• Molar Refractivity: 97.15 cm^3
• Polarizability: 33.88927 Å^3
• Polar Surface Area: 24.72 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 151-155 °C(lit.)

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319-H335-H413
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%
• Linear Formula: FC6H4N=CHC6H4CH=NC6H4F

DETAILS

Sigma Aldrich - 649015

Packaging
1 g in glass bottle