(2,6-dichlorophenyl)(oxan-4-yl)methanol

• ChemBase ID: 245493
• Molecular Formular: C12H14Cl2O2
• Molecular Mass: 261.14436
• Monoisotopic Mass: 260.03708505
• SMILES: c1(C(C2CCOCC2)O)c(Cl)cccc1Cl
• Canonical SMILES: OC(c1c(Cl)cccc1Cl)C1CCOCC1
• InChI: InChI=1S/C12H14Cl2O2/c13-9-2-1-3-10(14)11(9)12(15)8-4-6-16-7-5-8/h1-3,8,12,15H,4-7H2
• InChIKey: WCXWNBRUEJQVAV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2,6-dichlorophenyl)(oxan-4-yl)methanol
• IUPAC Traditional name: (2,6-dichlorophenyl)(oxan-4-yl)methanol
• Synonyms: (2,6-dichlorophenyl)(oxan-4-yl)methanol

Database IDs

• MDL Number: MFCD19611691
• PubChem SID: 164301403
• PubChem CID: 63935038

CALCULATED PROPERTIES

• Acid pKa: 13.807727
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.8955393
• LogD (pH = 7.4): 2.895539
• Log P: 2.8955393
• Molar Refractivity: 65.4472 cm^3
• Polarizability: 25.744514 Å^3
• Polar Surface Area: 29.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 106 - 108°C
• Hydrophobicity(logP): 2.561

Product Information

• Purity: 95%