2-(chloromethyl)-5-fluoro-1,3-benzoxazole

• ChemBase ID: 237405
• Molecular Formular: C8H5ClFNO
• Molecular Mass: 185.5828032
• Monoisotopic Mass: 185.00436969
• SMILES: n1c2c(oc1CCl)ccc(c2)F
• Canonical SMILES: ClCc1nc2c(o1)ccc(c2)F
• InChI: InChI=1S/C8H5ClFNO/c9-4-8-11-6-3-5(10)1-2-7(6)12-8/h1-3H,4H2
• InChIKey: WIXMKUSKZDRJAW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(chloromethyl)-5-fluoro-1,3-benzoxazole
• IUPAC Traditional name: 2-(chloromethyl)-5-fluoro-1,3-benzoxazole
• Synonyms: 2-(chloromethyl)-5-fluoro-1,3-benzoxazole

Database IDs

• MDL Number: MFCD10696613
• PubChem SID: 164293315
• PubChem CID: 10261825

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.1229756
• LogD (pH = 7.4): 2.1229758
• Log P: 2.1229758
• Molar Refractivity: 42.1334 cm^3
• Polarizability: 17.196259 Å^3
• Polar Surface Area: 26.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.183

Product Information

• Purity: 95%; 98%