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

• ChemBase ID: 263940
• Molecular Formular: C9H7ClN2O2
• Molecular Mass: 210.61708
• Monoisotopic Mass: 210.01960515
• SMILES: n1c(c2c(O)cccc2)onc1CCl
• Canonical SMILES: ClCc1noc(n1)c1ccccc1O
• InChI: InChI=1S/C9H7ClN2O2/c10-5-8-11-9(14-12-8)6-3-1-2-4-7(6)13/h1-4,13H,5H2
• InChIKey: ZGVJDSCNZFSKOG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD01131011
• PubChem SID: 164319850
• PubChem CID: 5414169

CALCULATED PROPERTIES

• Acid pKa: 8.270139
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.653976
• LogD (pH = 7.4): 2.60004
• Log P: 2.6547093
• Molar Refractivity: 63.1342 cm^3
• Polarizability: 20.040548 Å^3
• Polar Surface Area: 59.15 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 76 - 78°C
• Hydrophobicity(logP): 1.443

Product Information

• Purity: 95%