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

• ChemBase ID: 245373
• Molecular Formular: C11H12BrNO
• Molecular Mass: 254.12308
• Monoisotopic Mass: 253.01022601
• SMILES: C1(=NC(CO1)(C)C)c1c(Br)cccc1
• Canonical SMILES: Brc1ccccc1C1=NC(CO1)(C)C
• InChI: InChI=1S/C11H12BrNO/c1-11(2)7-14-10(13-11)8-5-3-4-6-9(8)12/h3-6H,7H2,1-2H3
• InChIKey: XLCYXINIUJNTPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-bromophenyl)-4,4-dimethyl-4,5-dihydro-1,3-oxazole
• IUPAC Traditional name: 2-(2-bromophenyl)-4,4-dimethyl-5H-1,3-oxazole
• Synonyms: 2-(2-bromophenyl)-4,4-dimethyl-4,5-dihydro-1,3-oxazole

Database IDs

• MDL Number: MFCD04108263
• PubChem SID: 164301283
• PubChem CID: 289296

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.2739866
• LogD (pH = 7.4): 3.2743683
• Log P: 3.274373
• Molar Refractivity: 60.0168 cm^3
• Polarizability: 22.975765 Å^3
• Polar Surface Area: 21.59 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.344

Product Information

• Purity: 95%