4-[5-(chloromethyl)-1,2,4-oxadiazol-3-yl]phenol

• ChemBase ID: 800938
• Molecular Formular: C9H7ClN2O2
• Molecular Mass: 210.61708
• Monoisotopic Mass: 210.01960515
• SMILES: c1(ccc(cc1)c1noc(n1)CCl)O
• Canonical SMILES: ClCc1onc(n1)c1ccc(cc1)O
• InChI: InChI=1S/C9H7ClN2O2/c10-5-8-11-9(12-14-8)6-1-3-7(13)4-2-6/h1-4,13H,5H2
• InChIKey: XSMCWQFRZFCVAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[5-(chloromethyl)-1,2,4-oxadiazol-3-yl]phenol
• IUPAC Traditional name: 4-[5-(chloromethyl)-1,2,4-oxadiazol-3-yl]phenol
• Synonyms: 4-(5-Chloromethyl-[1,2,4]oxadiazol-3-yl)-phenol

Database IDs

• CAS Number: 5509-32-0

CALCULATED PROPERTIES

• Acid pKa: 8.978432
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.6545656
• LogD (pH = 7.4): 2.6434436
• Log P: 2.6547093
• Molar Refractivity: 63.26 cm^3
• Polarizability: 20.032084 Å^3
• Polar Surface Area: 59.15 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%