4,4-dimethyl-2-[2-(4-methylphenyl)phenyl]-4,5-dihydro-1,3-oxazole

• ChemBase ID: 135409
• Molecular Formular: C18H19NO
• Molecular Mass: 265.34956
• Monoisotopic Mass: 265.14666423
• SMILES: Cc1ccc(cc1)c1ccccc1C1=NC(CO1)(C)C
• Canonical SMILES: Cc1ccc(cc1)c1ccccc1C1=NC(CO1)(C)C
• InChI: InChI=1S/C18H19NO/c1-13-8-10-14(11-9-13)15-6-4-5-7-16(15)17-19-18(2,3)12-20-17/h4-11H,12H2,1-3H3
• InChIKey: JUNZDJNCZJUDRU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,4-dimethyl-2-[2-(4-methylphenyl)phenyl]-4,5-dihydro-1,3-oxazole
• IUPAC Traditional name: 4,4-dimethyl-2-[2-(4-methylphenyl)phenyl]-5H-1,3-oxazole
• Synonyms: 4,4-Dimethyl-2-(4′-methyl-2-biphenylyl)-2-oxazoline; 4,4-二甲基-2-(4'-甲基-2-联苯基)-2-噁吖啉

Database IDs

• CAS Number: 84392-32-5
• MDL Number: MFCD00274337
• PubChem SID: 24869575; 162229683
• PubChem CID: 688301

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.6569304
• LogD (pH = 7.4): 4.666148
• Log P: 4.6662674
• Molar Refractivity: 82.5714 cm^3
• Polarizability: 33.02195 Å^3
• Polar Surface Area: 21.59 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 45-48 °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%
• Empirical Formula (Hill Notation): C18H19NO