5-chloro-1,2-benzoxazol-3-ol

• ChemBase ID: 101878
• Molecular Formular: C7H4ClNO2
• Molecular Mass: 169.56516
• Monoisotopic Mass: 168.99305605
• SMILES: c12c(noc1ccc(c2)Cl)O
• Canonical SMILES: Clc1ccc2c(c1)c(O)no2
• InChI: InChI=1S/C7H4ClNO2/c8-4-1-2-6-5(3-4)7(10)9-11-6/h1-3H,(H,9,10)
• InChIKey: WIZWHBRFTCYPDN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-1,2-benzoxazol-3-ol
• IUPAC Traditional name: 5-chloro-1,2-benzoxazol-3-ol
• Synonyms: 5-chlorobenzo[d]isoxazol-3-ol

Database IDs

• CAS Number: 24603-63-2
• MDL Number: MFCD00125031
• PubChem SID: 162088728
• PubChem CID: 3714169

CALCULATED PROPERTIES

• Acid pKa: 5.7715216
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.0736067
• LogD (pH = 7.4): 1.0118738
• Log P: 2.251606
• Molar Refractivity: 40.9269 cm^3
• Polarizability: 16.333189 Å^3
• Polar Surface Area: 46.26 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%