N-(1-phenylethylidene)aniline

• ChemBase ID: 141622
• Molecular Formular: C14H13N
• Molecular Mass: 195.25972
• Monoisotopic Mass: 195.10479942
• SMILES: C/C(=N/c1ccccc1)/c1ccccc1
• Canonical SMILES: C/C(=N/c1ccccc1)/c1ccccc1
• InChI: InChI=1S/C14H13N/c1-12(13-8-4-2-5-9-13)15-14-10-6-3-7-11-14/h2-11H,1H3
• InChIKey: CBXWICRJSHEQJT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-phenylethylidene)aniline
• IUPAC Traditional name: N-(1-phenylethylidene)aniline
• Synonyms: N-(α-Methylbenzylidene)aniline; N-(1-Phenylethylidene)aniline; N-(1-Phenylethylidene)benzenamine; Phenyl-(1-phenylethylidene)amine; N-(α-甲基亚苄基)苯胺; N-(1-苯亚乙基)苯胺; N-(1-苯基亚乙基)苯胺; 苯基-(1-苯亚乙基)胺

Database IDs

• CAS Number: 1749-19-5
• MDL Number: MFCD05665650
• PubChem SID: 162235856
• PubChem CID: 555698

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.692174
• LogD (pH = 7.4): 3.6926458
• Log P: 3.692652
• Molar Refractivity: 65.2064 cm^3
• Polarizability: 24.390259 Å^3
• Polar Surface Area: 12.36 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 39-43 °C

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36/37/38
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥98.0%; ≥98.0% (GC)
• Empirical Formula (Hill Notation): C14H13N

DETAILS

Sigma Aldrich - 690570

Packaging
1 g in glass bottle