2-chloro-5-fluoro-1,3-benzoxazole

• ChemBase ID: 274936
• Molecular Formular: C7H3ClFNO
• Molecular Mass: 171.5562232
• Monoisotopic Mass: 170.98871962
• SMILES: n1c(oc2c1cc(cc2)F)Cl
• Canonical SMILES: Fc1ccc2c(c1)nc(o2)Cl
• InChI: InChI=1S/C7H3ClFNO/c8-7-10-5-3-4(9)1-2-6(5)11-7/h1-3H
• InChIKey: QFKHKBJLBBASAZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-5-fluoro-1,3-benzoxazole
• IUPAC Traditional name: 2-chloro-5-fluoro-1,3-benzoxazole
• Synonyms: 2-chloro-5-fluoro-1,3-benzoxazole

Database IDs

• CAS Number: 153403-53-3
• MDL Number: MFCD11890748
• PubChem SID: 164330846
• PubChem CID: 14169817

CALCULATED PROPERTIES

• Log P: 2.3765817
• Molar Refractivity: 37.9654 cm^3
• Polarizability: 15.565298 Å^3
• Polar Surface Area: 26.03 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.3765817
• LogD (pH = 7.4): 2.3765817

PROPERTIES

Physical Property

• Melting Point: 33 - 35°C
• Hydrophobicity(logP): 2.377

Product Information

• Purity: 95%; 98%