4-fluoro-N-[(3-methoxyphenyl)methylidene]aniline

• ChemBase ID: 135804
• Molecular Formular: C14H12FNO
• Molecular Mass: 229.2495832
• Monoisotopic Mass: 229.09029223
• SMILES: COc1cccc(c1)/C=N/c1ccc(cc1)F
• Canonical SMILES: COc1cccc(c1)/C=N/c1ccc(cc1)F
• InChI: InChI=1S/C14H12FNO/c1-17-14-4-2-3-11(9-14)10-16-13-7-5-12(15)6-8-13/h2-10H,1H3
• InChIKey: LTYSYYBPLPAZGI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-fluoro-N-[(3-methoxyphenyl)methylidene]aniline
• IUPAC Traditional name: 4-fluoro-N-[(3-methoxyphenyl)methylidene]aniline
• Synonyms: 4-Fluoro-N-(3-methoxybenzylidene)aniline; N-(3-Methoxybenzylidene)-4-fluoroaniline; 4-氟代-N-(3-甲氧基亚苄基)苯胺; N-(3-甲氧基亚苄基)-4-氟苯胺

Database IDs

• CAS Number: 202073-14-1
• MDL Number: MFCD01972734
• PubChem SID: 24883377; 162230075
• PubChem CID: 932085

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.8321636
• LogD (pH = 7.4): 3.8325326
• Log P: 3.8325374
• Molar Refractivity: 68.0672 cm^3
• Polarizability: 24.624739 Å^3
• Polar Surface Area: 21.59 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: >110 °C; >230 °F
• Density: 1.181 g/mL at 25 °C
• Refractive Index: n20/D 1.622

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 37/38-41
• Safety Statements: 26-39
• 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

Product Information

• Purity: 96%
• Linear Formula: CH3OC6H4CH=NC6H4F