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

• ChemBase ID: 142063
• Molecular Formular: C14H12FNO
• Molecular Mass: 229.2495832
• Monoisotopic Mass: 229.09029223
• SMILES: COc1ccc(cc1)/C=N/c1ccc(cc1)F
• Canonical SMILES: COc1ccc(cc1)/C=N/c1ccc(cc1)F
• InChI: InChI=1S/C14H12FNO/c1-17-14-8-2-11(3-9-14)10-16-13-6-4-12(15)5-7-13/h2-10H,1H3
• InChIKey: ZICFPEHQRZAFBZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 3381-48-4
• MDL Number: MFCD00028099
• PubChem SID: 24883375; 162236294
• PubChem CID: 708227

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.8317714
• LogD (pH = 7.4): 3.8325276
• Log P: 3.8325374
• Molar Refractivity: 68.0672 cm^3
• Polarizability: 24.624022 Å^3
• Polar Surface Area: 21.59 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 65-69 °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: 41-51/53
• Safety Statements: 26-39-61
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H318
• GHS Precautionary statements: 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%
• Empirical Formula (Hill Notation): C14H12FNO

DETAILS

Sigma Aldrich - 645109

Packaging
1, 5 g in glass bottle