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

• ChemBase ID: 84301
• Molecular Formular: C7H4ClNO2
• Molecular Mass: 169.56516
• Monoisotopic Mass: 168.99305605
• SMILES: n1c(c2ccc(cc2o1)Cl)O
• Canonical SMILES: Clc1ccc2c(c1)onc2O
• InChI: InChI=1S/C7H4ClNO2/c8-4-1-2-5-6(3-4)11-9-7(5)10/h1-3H,(H,9,10)
• InChIKey: SJAPSPJRTQCDNO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-1,2-benzoxazol-3-ol
• IUPAC Traditional name: 6-chloro-1,2-benzoxazol-3-ol
• Synonyms: 6-Chloro-1,2-benzisoxazol-3-ol; 6-Chlorobenzo[d]isoxazol-3-ol; 6-Chloro-3-hydroxy-1,2-benzisoxazole; 6-chlorobenzo[d]isoxazol-3-ol

Database IDs

• CAS Number: 61977-29-5
• MDL Number: MFCD00125033
• PubChem SID: 162071417
• PubChem CID: 2781852

CALCULATED PROPERTIES

• Acid pKa: 5.8482585
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.0974529
• LogD (pH = 7.4): 1.0392351
• Log P: 2.251606
• Molar Refractivity: 40.9269 cm^3
• Polarizability: 16.335884 Å^3
• Polar Surface Area: 46.26 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 218-220°C

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 97%