N-[(4-fluorophenyl)methylidene]-4-methoxyaniline

• ChemBase ID: 142066
• Molecular Formular: C14H12FNO
• Molecular Mass: 229.2495832
• Monoisotopic Mass: 229.09029223
• SMILES: COc1ccc(cc1)/N=C/c1ccc(cc1)F
• Canonical SMILES: COc1ccc(cc1)/N=C/c1ccc(cc1)F
• InChI: InChI=1S/C14H12FNO/c1-17-14-8-6-13(7-9-14)16-10-11-2-4-12(15)5-3-11/h2-10H,1H3
• InChIKey: RAXZKIAJTMJMLN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4-fluorophenyl)methylidene]-4-methoxyaniline
• IUPAC Traditional name: N-[(4-fluorophenyl)methylidene]-4-methoxyaniline
• Synonyms: N-(Fluorobenzylidene)-p-anisidine; 4-Methoxy-N-(4-fluorobenzylidene)aniline; N-(氟亚苄基)-对茴香胺; 4-甲氧基-N-(4-氟亚苄基)苯胺

Database IDs

• CAS Number: 39769-08-9
• MDL Number: MFCD00017978
• PubChem SID: 24883624; 162236297
• PubChem CID: 966937

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.8311193
• LogD (pH = 7.4): 3.8325195
• Log P: 3.8325374
• Molar Refractivity: 68.0672 cm^3
• Polarizability: 24.623846 Å^3
• Polar Surface Area: 21.59 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 95-99 °C(lit.)

Safety Information

• European Hazard Symbols: Nature polluting (N); Irritant (Xi)
• UN Number: 3077
• German water hazard class: 3
• Hazard Class: 9
• Packing Group: 3
• Risk Statements: 37/38-41-51/53
• Safety Statements: 26-39-61
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H315-H318-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• RID/ADR: UN 3077 9/PG 3

Product Information

• Purity: 97%
• Linear Formula: FC6H4CH=NC6H4OCH3

DETAILS

Sigma Aldrich - 648981

Packaging
1, 5 g in glass bottle