N-[(4-fluorophenyl)methylidene]-3,4-dimethylaniline

• ChemBase ID: 142067
• Molecular Formular: C15H14FN
• Molecular Mass: 227.2767632
• Monoisotopic Mass: 227.11102767
• SMILES: Cc1ccc(cc1C)/N=C/c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)/C=N/c1ccc(c(c1)C)C
• InChI: InChI=1S/C15H14FN/c1-11-3-8-15(9-12(11)2)17-10-13-4-6-14(16)7-5-13/h3-10H,1-2H3
• InChIKey: HBEHYGAVDFVSNN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4-fluorophenyl)methylidene]-3,4-dimethylaniline
• IUPAC Traditional name: N-[(4-fluorophenyl)methylidene]-3,4-dimethylaniline
• Synonyms: N-(4-Fluorobenzylidene)-3,4-xylidine; 3,4-Dimethyl-N-(4-fluorobenzylidene)aniline; N-(4-氟苯亚甲基)-3,4-二甲苯胺; 3,4-二甲基-N-(4-氟苯亚甲基)苯胺

Database IDs

• CAS Number: 198879-69-5
• MDL Number: MFCD00017975
• PubChem SID: 24883625; 162236298
• PubChem CID: 964423

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 5.0156565
• LogD (pH = 7.4): 5.017034
• Log P: 5.017051
• Molar Refractivity: 71.6864 cm^3
• Polarizability: 25.642298 Å^3
• Polar Surface Area: 12.36 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 49-53 °C(lit.)
• Flash Point: >109 °C; >228.2 °F

Safety Information

• European Hazard Symbols: Nature polluting (N); Harmful (Xn)
• UN Number: 3077
• German water hazard class: 3
• Hazard Class: 9
• Packing Group: 3
• Risk Statements: 22-37/38-41-50/53
• Safety Statements: 26-36-60-61
• GHS Pictograms: GHS05; GHS07; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H315-H318-H335-H410
• GHS Precautionary statements: P261-P273-P280-P305 + P351 + P338-P501
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• RID/ADR: UN 3077 9/PG 3

Product Information

• Purity: 97%
• Linear Formula: FC6H4CH=NC6H3(CH3)2

DETAILS

Sigma Aldrich - 649007

Packaging
1 g in glass bottle