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

• ChemBase ID: 70825
• Molecular Formular: C7H3ClFNO
• Molecular Mass: 171.5562232
• Monoisotopic Mass: 170.98871962
• SMILES: o1c(nc2c1cc(cc2)F)Cl
• Canonical SMILES: Fc1ccc2c(c1)oc(n2)Cl
• InChI: InChI=1S/C7H3ClFNO/c8-7-10-5-2-1-4(9)3-6(5)11-7/h1-3H
• InChIKey: SABSNTHFVVOJMX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 153403-53-3
• MDL Number: MFCD16250625
• PubChem SID: 162036534
• PubChem CID: 14748832

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.3765817
• LogD (pH = 7.4): 2.3765817
• Log P: 2.3765817
• Molar Refractivity: 37.9654 cm^3
• Polarizability: 15.5652 Å^3
• Polar Surface Area: 26.03 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 98%