2-benzyl-4,4-dimethyl-4,5-dihydro-1,3-oxazole

• ChemBase ID: 296017
• Molecular Formular: C12H15NO
• Molecular Mass: 189.2536
• Monoisotopic Mass: 189.11536411
• SMILES: CC1(COC(=N1)Cc1ccccc1)C
• Canonical SMILES: CC1(C)COC(=N1)Cc1ccccc1
• InChI: InChI=1S/C12H15NO/c1-12(2)9-14-11(13-12)8-10-6-4-3-5-7-10/h3-7H,8-9H2,1-2H3
• InChIKey: GPBCTHQIXXYBHQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-benzyl-4,4-dimethyl-4,5-dihydro-1,3-oxazole
• IUPAC Traditional name: 2-benzyl-4,4-dimethyl-5H-1,3-oxazole
• Synonyms: 2-Benzyl-4,4-dimethyl-4,5-dihydrooxazole; 2-Benzyl-4,4-dimethyl-2-oxazoline; 2-苯甲基-4,4-二甲基-恶唑啉

Database IDs

• CAS Number: 1569-08-0
• MDL Number: MFCD00102140
• PubChem SID: 180681548
• PubChem CID: 98710

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.4820514
• LogD (pH = 7.4): 2.4857385
• Log P: 2.4857857
• Molar Refractivity: 56.4454 cm^3
• Polarizability: 22.075125 Å^3
• Polar Surface Area: 21.59 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• RTECS: RP6798960
• European Hazard Symbols: X
• Risk Statements: 22
• Safety Statements: 36
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H302
• GHS Precautionary statements: P264-P270-P301+P312-P330-P501A

Product Information

• Purity: 95%