(2E)-3-[methyl(phenyl)amino]prop-2-enal

• ChemBase ID: 173119
• Molecular Formular: C10H11NO
• Molecular Mass: 161.20044
• Monoisotopic Mass: 161.08406398
• SMILES: c1ccccc1N(C)/C=C/C=O
• Canonical SMILES: O=C/C=C/N(c1ccccc1)C
• InChI: InChI=1S/C10H11NO/c1-11(8-5-9-12)10-6-3-2-4-7-10/h2-9H,1H3/b8-5+
• InChIKey: YLMOTKLYENPQLK-VMPITWQZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-[methyl(phenyl)amino]prop-2-enal
• IUPAC Traditional name: (2E)-3-[methyl(phenyl)amino]prop-2-enal
• Synonyms: (E)-3-(Methylphenylamino)-2-propenal; trans 3-(N-Methylanilino)acrolein

Database IDs

• CAS Number: 34900-01-1
• PubChem SID: 164229029
• PubChem CID: 11194497

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.8534691
• LogD (pH = 7.4): 1.853486
• Log P: 1.8534862
• Molar Refractivity: 50.569 cm^3
• Polarizability: 18.670832 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Acetonitrile; Chloroform; Dichloromethane
• Apperance: Yellow Solid
• Melting Point: 40-43°C

Safety Information

• Storage Condition: Refrigerator