3-chloro-6-fluoro-1,2-benzoxazole

• ChemBase ID: 288551
• Molecular Formular: C7H3ClFNO
• Molecular Mass: 171.5562232
• Monoisotopic Mass: 170.98871962
• SMILES: Fc1ccc2c(Cl)noc2c1
• Canonical SMILES: Fc1ccc2c(c1)onc2Cl
• InChI: InChI=1S/C7H3ClFNO/c8-7-5-2-1-4(9)3-6(5)11-10-7/h1-3H
• InChIKey: KOCRLZPOPOTYCU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-6-fluoro-1,2-benzoxazole
• IUPAC Traditional name: 3-chloro-6-fluoro-1,2-benzoxazole
• Synonyms: 3-CHLORO-6-FLUORO-1,2-BENZISOXAZOLE; 3-Chloro-6-fluorobenzo[d]isoxazole

Database IDs

• CAS Number: 374554-89-9
• MDL Number: MFCD16996105
• PubChem SID: 180674082
• PubChem CID: 66570665

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.323593
• LogD (pH = 7.4): 2.323593
• Log P: 2.323593
• Molar Refractivity: 39.9102 cm^3
• Polarizability: 15.518562 Å^3
• Polar Surface Area: 26.03 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%