3-(4-fluorophenyl)-5-methyl-1,2-oxazole-4-carbonyl chloride

• ChemBase ID: 95958
• Molecular Formular: C11H7ClFNO2
• Molecular Mass: 239.6301832
• Monoisotopic Mass: 239.01493437
• SMILES: n1c(c2ccc(cc2)F)c(c(o1)C)C(=O)Cl
• Canonical SMILES: Fc1ccc(cc1)c1noc(c1C(=O)Cl)C
• InChI: InChI=1S/C11H7ClFNO2/c1-6-9(11(12)15)10(14-16-6)7-2-4-8(13)5-3-7/h2-5H,1H3
• InChIKey: QRMOQEHQPOIZGC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-fluorophenyl)-5-methyl-1,2-oxazole-4-carbonyl chloride
• IUPAC Traditional name: 3-(4-fluorophenyl)-5-methyl-1,2-oxazole-4-carbonyl chloride
• Synonyms: 4-(Chlorocarbonyl)-3-(4-fluorophenyl)-5-methyl-1,2-oxazole; 1-[4-(Chlorocarbonyl)-5-methyl-1,2-oxazol-3-yl]-4-fluorobenzene; 3-(4-Fluorophenyl)-5-methylisoxazole-4-carbonyl chloride

Database IDs

• CAS Number: 465514-05-0
• MDL Number: MFCD03407358
• PubChem SID: 162082607
• PubChem CID: 2780711

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.9040418
• LogD (pH = 7.4): 2.9040427
• Log P: 2.9040427
• Molar Refractivity: 58.745 cm^3
• Polarizability: 22.502026 Å^3
• Polar Surface Area: 43.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 51-52°C

Safety Information

• Storage Warning: Corrosive