4-(chloromethyl)-2-(3,4-difluorophenyl)-1,3-oxazole

• ChemBase ID: 270211
• Molecular Formular: C10H6ClF2NO
• Molecular Mass: 229.6105464
• Monoisotopic Mass: 229.01059794
• SMILES: n1c(occ1CCl)c1cc(c(cc1)F)F
• Canonical SMILES: ClCc1coc(n1)c1ccc(c(c1)F)F
• InChI: InChI=1S/C10H6ClF2NO/c11-4-7-5-15-10(14-7)6-1-2-8(12)9(13)3-6/h1-3,5H,4H2
• InChIKey: RHRWTBORHGIPTG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(chloromethyl)-2-(3,4-difluorophenyl)-1,3-oxazole
• IUPAC Traditional name: 4-(chloromethyl)-2-(3,4-difluorophenyl)-1,3-oxazole
• Synonyms: 4-(chloromethyl)-2-(3,4-difluorophenyl)-1,3-oxazole

Database IDs

• MDL Number: MFCD12774700
• PubChem SID: 164326121
• PubChem CID: 50989423

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.8940244
• LogD (pH = 7.4): 2.8940253
• Log P: 2.8940253
• Molar Refractivity: 61.6465 cm^3
• Polarizability: 19.738626 Å^3
• Polar Surface Area: 26.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 59 - 61°C
• Hydrophobicity(logP): 2.72

Product Information

• Purity: 95%