4-[(2-chlorophenyl)methyl]oxane-4-carboxylic acid

• ChemBase ID: 71570
• Molecular Formular: C13H15ClO3
• Molecular Mass: 254.7094
• Monoisotopic Mass: 254.07097202
• SMILES: C1OCCC(C1)(C(=O)O)Cc1c(cccc1)Cl
• Canonical SMILES: OC(=O)C1(CCOCC1)Cc1ccccc1Cl
• InChI: InChI=1S/C13H15ClO3/c14-11-4-2-1-3-10(11)9-13(12(15)16)5-7-17-8-6-13/h1-4H,5-9H2,(H,15,16)
• InChIKey: IGDDXIHRXIGZLN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(2-chlorophenyl)methyl]oxane-4-carboxylic acid
• IUPAC Traditional name: 4-[(2-chlorophenyl)methyl]oxane-4-carboxylic acid
• Synonyms: 4-(2-Chlorobenzyl)tetrahydro-2H-pyran-4-carboxylic acid

Database IDs

• PubChem SID: 162103667
• PubChem CID: 55132186

CALCULATED PROPERTIES

• Acid pKa: 4.1492524
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5692661
• LogD (pH = 7.4): -0.13124356
• Log P: 2.9360917
• Molar Refractivity: 65.3962 cm^3
• Polarizability: 25.594246 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT