5-(chloromethyl)-3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazole

• ChemBase ID: 249215
• Molecular Formular: C10H9ClFNO
• Molecular Mass: 213.6359632
• Monoisotopic Mass: 213.03566981
• SMILES: N1=C(CC(O1)CCl)c1ccc(cc1)F
• Canonical SMILES: ClCC1ON=C(C1)c1ccc(cc1)F
• InChI: InChI=1S/C10H9ClFNO/c11-6-9-5-10(13-14-9)7-1-3-8(12)4-2-7/h1-4,9H,5-6H2
• InChIKey: WCZFVCMOANNSEE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(chloromethyl)-3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazole
• IUPAC Traditional name: 5-(chloromethyl)-3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazole
• Synonyms: 5-(chloromethyl)-3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazole

Database IDs

• MDL Number: MFCD19665164
• PubChem SID: 164305125
• PubChem CID: 22184740

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.7221055
• LogD (pH = 7.4): 2.7236152
• Log P: 2.7236345
• Molar Refractivity: 52.135 cm^3
• Polarizability: 19.92531 Å^3
• Polar Surface Area: 21.59 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 59 - 61°C
• Hydrophobicity(logP): 2.758

Product Information

• Purity: 95%