N,N-diphenyl-4-(prop-2-en-1-yl)aniline

• ChemBase ID: 141419
• Molecular Formular: C21H19N
• Molecular Mass: 285.38226
• Monoisotopic Mass: 285.15174961
• SMILES: C=CCc1ccc(cc1)N(c1ccccc1)c1ccccc1
• Canonical SMILES: C=CCc1ccc(cc1)N(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C21H19N/c1-2-9-18-14-16-21(17-15-18)22(19-10-5-3-6-11-19)20-12-7-4-8-13-20/h2-8,10-17H,1,9H2
• InChIKey: YJYHPUGNMYKYNU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N-diphenyl-4-(prop-2-en-1-yl)aniline
• IUPAC Traditional name: N,N-diphenyl-4-(prop-2-en-1-yl)aniline
• Synonyms: (4-Allylphenyl)diphenylamine; (4-烯丙基苯基)二苯胺

Database IDs

• CAS Number: 190334-80-6
• MDL Number: MFCD09038414
• PubChem SID: 24884625; 162235653
• PubChem CID: 16218147

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 6.393377
• LogD (pH = 7.4): 6.393377
• Log P: 6.393377
• Molar Refractivity: 93.5058 cm^3
• Polarizability: 36.082794 Å^3
• Polar Surface Area: 3.24 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 64-68 °C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335-H413
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C21H19N

DETAILS

Sigma Aldrich - 663255

Packaging
500 mg in glass bottle