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

• ChemBase ID: 33584
• Molecular Formular: C10H7ClN2O3
• Molecular Mass: 238.62718
• Monoisotopic Mass: 238.01451977
• SMILES: n1c(noc1CCl)c1ccc(C(=O)O)cc1
• Canonical SMILES: ClCc1onc(n1)c1ccc(cc1)C(=O)O
• InChI: InChI=1S/C10H7ClN2O3/c11-5-8-12-9(13-16-8)6-1-3-7(4-2-6)10(14)15/h1-4H,5H2,(H,14,15)
• InChIKey: PXANEHZMXYKAPE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12026868
• PubChem SID: 160996891
• PubChem CID: 25180851

CALCULATED PROPERTIES

• Acid pKa: 3.7227721
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.7284591
• LogD (pH = 7.4): -0.8247527
• Log P: 2.5062628
• Molar Refractivity: 68.5353 cm^3
• Polarizability: 21.81748 Å^3
• Polar Surface Area: 76.22 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false