4-(2-chlorophenyl)oxane-4-carboxylic acid

• ChemBase ID: 271890
• Molecular Formular: C12H13ClO3
• Molecular Mass: 240.68282
• Monoisotopic Mass: 240.05532196
• SMILES: C1(c2c(Cl)cccc2)(C(=O)O)CCOCC1
• Canonical SMILES: OC(=O)C1(CCOCC1)c1ccccc1Cl
• InChI: InChI=1S/C12H13ClO3/c13-10-4-2-1-3-9(10)12(11(14)15)5-7-16-8-6-12/h1-4H,5-8H2,(H,14,15)
• InChIKey: GFRLHYDLHJNYMU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-chlorophenyl)oxane-4-carboxylic acid
• IUPAC Traditional name: 4-(2-chlorophenyl)oxane-4-carboxylic acid
• Synonyms: 4-(2-chlorophenyl)oxane-4-carboxylic acid

Database IDs

• MDL Number: MFCD16103905
• PubChem SID: 164327800
• PubChem CID: 50990485

CALCULATED PROPERTIES

• Log P: 2.491523
• Molar Refractivity: 60.7952 cm^3
• Polarizability: 23.762892 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 3.9577808
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.9414675
• LogD (pH = 7.4): -0.69125986

PROPERTIES

Physical Property

• Melting Point: 201 - 203°C
• Hydrophobicity(logP): 1.749

Product Information

• Purity: 95%