2-(chloromethyl)-4-fluoro-1,3-benzoxazole

• ChemBase ID: 803363
• Molecular Formular: C8H5ClFNO
• Molecular Mass: 185.5828032
• Monoisotopic Mass: 185.00436969
• SMILES: c12oc(nc1c(ccc2)F)CCl
• Canonical SMILES: ClCc1oc2c(n1)c(F)ccc2
• InChI: InChI=1S/C8H5ClFNO/c9-4-7-11-8-5(10)2-1-3-6(8)12-7/h1-3H,4H2
• InChIKey: AEOPPVPQYXKXJD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(chloromethyl)-4-fluoro-1,3-benzoxazole
• IUPAC Traditional name: 2-(chloromethyl)-4-fluoro-1,3-benzoxazole
• Synonyms: 2-(CHLOROMETHYL)-4-FLUORO-1,3-BENZOXAZOLE

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.1229758
• LogD (pH = 7.4): 2.1229758
• Log P: 2.1229758
• Molar Refractivity: 42.1334 cm^3
• Polarizability: 17.201674 Å^3
• Polar Surface Area: 26.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%