2-(2-methoxyphenyl)-4,4-dimethyl-4,5-dihydro-1,3-oxazole

• ChemBase ID: 147072
• Molecular Formular: C12H15NO2
• Molecular Mass: 205.253
• Monoisotopic Mass: 205.11027873
• SMILES: CC1(COC(=N1)c1ccccc1OC)C
• Canonical SMILES: COc1ccccc1C1=NC(CO1)(C)C
• InChI: InChI=1S/C12H15NO2/c1-12(2)8-15-11(13-12)9-6-4-5-7-10(9)14-3/h4-7H,8H2,1-3H3
• InChIKey: ZGDUNGBWVZKWGE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-methoxyphenyl)-4,4-dimethyl-4,5-dihydro-1,3-oxazole
• IUPAC Traditional name: 2-(2-methoxyphenyl)-4,4-dimethyl-5H-1,3-oxazole
• Synonyms: 2-(2-Methoxyphenyl)-4,4-dimethyl-2-oxazoline; 2-(2-甲氧基苯基)-4,4-二甲基-2-噁唑啉

Database IDs

• CAS Number: 57598-33-1
• MDL Number: MFCD00151837
• PubChem SID: 24869573; 162241264
• PubChem CID: 333189

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.3467505
• LogD (pH = 7.4): 2.347934
• Log P: 2.3479493
• Molar Refractivity: 58.8572 cm^3
• Polarizability: 22.724598 Å^3
• Polar Surface Area: 30.82 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 71-74 °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): C12H15NO2

DETAILS

Sigma Aldrich - 459577

Packaging
5 g in glass bottle