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

• ChemBase ID: 100975
• Molecular Formular: C7H4ClNO2
• Molecular Mass: 169.56516
• Monoisotopic Mass: 168.99305605
• SMILES: n1c(oc2c1ccc(c2)Cl)O
• Canonical SMILES: Clc1ccc2c(c1)oc(n2)O
• InChI: InChI=1S/C7H4ClNO2/c8-4-1-2-5-6(3-4)11-7(10)9-5/h1-3H,(H,9,10)
• InChIKey: MATCZHXABVLZIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-1,3-benzoxazol-2-ol
• IUPAC Traditional name: 6-chloro-1,3-benzoxazol-2-ol
• Synonyms: 6-chloro-1,3-benzoxazol-2-ol

Database IDs

• CAS Number: 19932-84-4
• MDL Number: MFCD09040923
• PubChem SID: 162087512
• PubChem CID: 29858

CALCULATED PROPERTIES

• Acid pKa: 7.0242686
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.292375
• LogD (pH = 7.4): 1.8201073
• Log P: 2.3045948
• Molar Refractivity: 38.9821 cm^3
• Polarizability: 16.33087 Å^3
• Polar Surface Area: 46.26 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%