4-(2,4-dichlorophenyl)oxane-4-carboxylic acid

• ChemBase ID: 263214
• Molecular Formular: C12H12Cl2O3
• Molecular Mass: 275.12788
• Monoisotopic Mass: 274.0163496
• SMILES: C1(c2c(cc(cc2)Cl)Cl)(C(=O)O)CCOCC1
• Canonical SMILES: Clc1ccc(c(c1)Cl)C1(CCOCC1)C(=O)O
• InChI: InChI=1S/C12H12Cl2O3/c13-8-1-2-9(10(14)7-8)12(11(15)16)3-5-17-6-4-12/h1-2,7H,3-6H2,(H,15,16)
• InChIKey: XFQPNIVUNWVKAI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD10694225
• PubChem SID: 164319124
• PubChem CID: 43119055

CALCULATED PROPERTIES

• Acid pKa: 3.6718686
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2695862
• LogD (pH = 7.4): -0.22102113
• Log P: 3.0955677
• Molar Refractivity: 65.6 cm^3
• Polarizability: 25.698374 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.462

Product Information

• Purity: 95%