N-[(2-chlorophenyl)methylidene]-4-fluoroaniline

• ChemBase ID: 142062
• Molecular Formular: C13H9ClFN
• Molecular Mass: 233.6686632
• Monoisotopic Mass: 233.04075519
• SMILES: c1ccc(c(c1)/C=N/c1ccc(cc1)F)Cl
• Canonical SMILES: Fc1ccc(cc1)/N=C/c1ccccc1Cl
• InChI: InChI=1S/C13H9ClFN/c14-13-4-2-1-3-10(13)9-16-12-7-5-11(15)6-8-12/h1-9H
• InChIKey: ATANUIRVTSYJNM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2-chlorophenyl)methylidene]-4-fluoroaniline
• IUPAC Traditional name: N-[(2-chlorophenyl)methylidene]-4-fluoroaniline
• Synonyms: 4-Fluoro-N-(4-chlorobenzylidene)aniline; N-(2-Chlorobenzylidene)-4-fluoroaniline; 4-氟-N-(4-氯苯亚甲基)苯胺; N-(2-氯苯亚甲基)-4-氟苯胺

Database IDs

• CAS Number: 75020-01-8
• MDL Number: MFCD01042305
• PubChem SID: 24883376; 162236293
• PubChem CID: 16217818

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.594111
• LogD (pH = 7.4): 4.5942516
• Log P: 4.5942535
• Molar Refractivity: 66.4088 cm^3
• Polarizability: 23.985512 Å^3
• Polar Surface Area: 12.36 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 56-60 °C(lit.)

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-37/38-41
• Safety Statements: 26-36/39
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H315-H318-H335-H413
• GHS Precautionary statements: P261-P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%
• Linear Formula: ClC6H4CH=NC6H4F

DETAILS

Sigma Aldrich - 645117

Packaging
1, 5 g in glass bottle