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

• ChemBase ID: 93384
• Molecular Formular: C13H9F2N
• Molecular Mass: 217.2140664
• Monoisotopic Mass: 217.07030573
• SMILES: N(=C\c1ccc(cc1)F)/c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)/N=C/c1ccc(cc1)F
• InChI: InChI=1S/C13H9F2N/c14-11-3-1-10(2-4-11)9-16-13-7-5-12(15)6-8-13/h1-9H
• InChIKey: FRNJXANITCYEMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-fluoro-N-[(4-fluorophenyl)methylidene]aniline
• IUPAC Traditional name: 4-fluoro-N-[(4-fluorophenyl)methylidene]aniline
• Synonyms: 4,4'-Difluorobenzylideneaniline; 4-Fluoro-N-(4-fluorobenzylidene)aniline; N-(4-Fluorobenzylidene)-4-fluoroaniline; 4-氟-N-(4-氟苯亚甲基)苯胺; 4,4'-二氟苯亚甲基苯胺

Database IDs

• CAS Number: 39769-09-0
• MDL Number: MFCD00017950
• PubChem SID: 24883378; 162080069
• PubChem CID: 2734613

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.1323133
• LogD (pH = 7.4): 4.132903
• Log P: 4.1329107
• Molar Refractivity: 61.8204 cm^3
• Polarizability: 21.7766 Å^3
• Polar Surface Area: 12.36 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 63-67 °C

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Nature polluting (N); Harmful (Xn)
• UN Number: 3077
• German water hazard class: 2
• Hazard Class: 9
• Packing Group: 3
• Risk Statements: 22-37/38-41-51/53
• Safety Statements: 26-36/39-61
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H302-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%
• Empirical Formula (Hill Notation): C13H9F2N

DETAILS

Sigma Aldrich - 645133

Packaging
1 g in glass bottle