4-(3-chlorophenyl)oxane-4-carboxylic acid

• ChemBase ID: 262932
• Molecular Formular: C12H13ClO3
• Molecular Mass: 240.68282
• Monoisotopic Mass: 240.05532196
• SMILES: C1(C(=O)O)(c2cc(Cl)ccc2)CCOCC1
• Canonical SMILES: Clc1cccc(c1)C1(CCOCC1)C(=O)O
• InChI: InChI=1S/C12H13ClO3/c13-10-3-1-2-9(8-10)12(11(14)15)4-6-16-7-5-12/h1-3,8H,4-7H2,(H,14,15)
• InChIKey: IFGNECIEJYKTRC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-chlorophenyl)oxane-4-carboxylic acid
• IUPAC Traditional name: 4-(3-chlorophenyl)oxane-4-carboxylic acid
• Synonyms: 4-(3-chlorophenyl)oxane-4-carboxylic acid

Database IDs

• MDL Number: MFCD11188898
• PubChem SID: 164318842
• PubChem CID: 20110182

CALCULATED PROPERTIES

• Acid pKa: 3.9588602
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.94250554
• LogD (pH = 7.4): -0.6906663
• Log P: 2.491523
• Molar Refractivity: 60.7952 cm^3
• Polarizability: 23.758974 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.749

Product Information

• Purity: 95%