3-(1,3-benzoxazol-2-yl)-4-fluoroaniline

• ChemBase ID: 42437
• Molecular Formular: C13H9FN2O
• Molecular Mass: 228.2217632
• Monoisotopic Mass: 228.06989114
• SMILES: c1(nc2c(o1)cccc2)c1c(ccc(c1)N)F
• Canonical SMILES: Nc1ccc(c(c1)c1nc2c(o1)cccc2)F
• InChI: InChI=1S/C13H9FN2O/c14-10-6-5-8(15)7-9(10)13-16-11-3-1-2-4-12(11)17-13/h1-7H,15H2
• InChIKey: GSPQMNYKHHIKRO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1,3-benzoxazol-2-yl)-4-fluoroaniline
• IUPAC Traditional name: 3-(1,3-benzoxazol-2-yl)-4-fluoroaniline
• Synonyms: 3-(1,3-Benzoxazol-2-yl)-4-fluoroaniline

Database IDs

• CAS Number: 220705-28-2
• MDL Number: MFCD03425815
• PubChem SID: 162047200
• PubChem CID: 2783078

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.6568596
• LogD (pH = 7.4): 2.658392
• Log P: 2.6584117
• Molar Refractivity: 72.7415 cm^3
• Polarizability: 24.898676 Å^3
• Polar Surface Area: 52.05 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 153 - 156 °C; 153-156°C

Safety Information

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

Product Information

• Purity: >95%