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

• ChemBase ID: 31655
• Molecular Formular: C12H13ClO3
• Molecular Mass: 240.68282
• Monoisotopic Mass: 240.05532196
• SMILES: C1(C(=O)O)(c2ccc(cc2)Cl)CCOCC1
• Canonical SMILES: OC(=O)C1(CCOCC1)c1ccc(cc1)Cl
• InChI: InChI=1S/C12H13ClO3/c13-10-3-1-9(2-4-10)12(11(14)15)5-7-16-8-6-12/h1-4H,5-8H2,(H,14,15)
• InChIKey: YZVUFQFNZWNCPZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-chlorophenyl)oxane-4-carboxylic acid
• IUPAC Traditional name: 4-(4-chlorophenyl)oxane-4-carboxylic acid
• Synonyms: 4-(4-Chloro-phenyl)-tetrahydro-pyran-4-carboxylic acid; 4-(4-chlorophenyl)oxane-4-carboxylic acid

Database IDs

• CAS Number: 3648-57-5
• MDL Number: MFCD08690191
• PubChem SID: 160994962
• PubChem CID: 16766583

CALCULATED PROPERTIES

• Acid pKa: 3.9588785
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.94252336
• LogD (pH = 7.4): -0.6906561
• Log P: 2.491523
• Molar Refractivity: 60.7952 cm^3
• Polarizability: 23.758394 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 181 - 183°C
• Hydrophobicity(logP): 1.749

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 98%