benzyl[(4-phenylphenyl)methylidene]amine

• ChemBase ID: 137680
• Molecular Formular: C20H17N
• Molecular Mass: 271.35568
• Monoisotopic Mass: 271.13609955
• SMILES: c1ccc(cc1)C/N=C/c1ccc(cc1)c1ccccc1
• Canonical SMILES: c1ccc(cc1)C/N=C/c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C20H17N/c1-3-7-17(8-4-1)15-21-16-18-11-13-20(14-12-18)19-9-5-2-6-10-19/h1-14,16H,15H2
• InChIKey: MBJGFVKTDXQEPJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl[(4-phenylphenyl)methylidene]amine
• IUPAC Traditional name: benzyl[(4-phenylphenyl)methylidene]amine
• Synonyms: N-(4-Biphenylylmethylene)benzylamine; N-(4-Phenylbenzylidene)benzylamine; N-(4-二苯基亚甲基)苄胺; N-(4-苯基亚苄基)苄胺

Database IDs

• CAS Number: 118578-71-5
• MDL Number: MFCD00192390
• Beilstein Number: 3303002
• PubChem SID: 24887265; 162231942
• PubChem CID: 4149947

CALCULATED PROPERTIES

• Molar Refractivity: 89.3446 cm^3
• Polarizability: 35.511547 Å^3
• Polar Surface Area: 12.36 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.0712986
• LogD (pH = 7.4): 5.2150655
• Log P: 5.293784

PROPERTIES

Physical Property

• Melting Point: 58-62 °C(lit.)

Safety Information

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

Product Information

• Purity: ≥98.0% (GC); 97%
• Empirical Formula (Hill Notation): C20H17N

DETAILS

Sigma Aldrich - 78166

Other Notes
Indicator employed for the determination of the concentration of alkyllithium solutions1
Packaging
1 g in glass bottle