2-(4-fluorophenyl)-4H-3,1-benzoxazin-4-one

• ChemBase ID: 44288
• Molecular Formular: C14H8FNO2
• Molecular Mass: 241.2172232
• Monoisotopic Mass: 241.05390672
• SMILES: c1(nc2c(c(=O)o1)cccc2)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)c1nc2ccccc2c(=O)o1
• InChI: InChI=1S/C14H8FNO2/c15-10-7-5-9(6-8-10)13-16-12-4-2-1-3-11(12)14(17)18-13/h1-8H
• InChIKey: FWPIOVHFUGZTPA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-fluorophenyl)-4H-3,1-benzoxazin-4-one
• IUPAC Traditional name: 2-(4-fluorophenyl)-3,1-benzoxazin-4-one
• Synonyms: 2-(4-Fluorophenyl)-4H-3,1-benzoxazin-4-one

Database IDs

• CAS Number: 18600-51-6
• MDL Number: MFCD00087177
• PubChem SID: 162049051
• PubChem CID: 708482

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.4994774
• LogD (pH = 7.4): 3.4994774
• Log P: 3.4994774
• Molar Refractivity: 66.327 cm^3
• Polarizability: 23.972378 Å^3
• Polar Surface Area: 38.66 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 180 - 181 °C; 180-181°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%