1-(2,6-dichlorophenyl)-2-methylpropan-1-ol

• ChemBase ID: 240594
• Molecular Formular: C10H12Cl2O
• Molecular Mass: 219.10768
• Monoisotopic Mass: 218.02652036
• SMILES: c1(C(C(C)C)O)c(Cl)cccc1Cl
• Canonical SMILES: OC(c1c(Cl)cccc1Cl)C(C)C
• InChI: InChI=1S/C10H12Cl2O/c1-6(2)10(13)9-7(11)4-3-5-8(9)12/h3-6,10,13H,1-2H3
• InChIKey: UCJBRPKLZHWHEM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,6-dichlorophenyl)-2-methylpropan-1-ol
• IUPAC Traditional name: 1-(2,6-dichlorophenyl)-2-methylpropan-1-ol
• Synonyms: 1-(2,6-dichlorophenyl)-2-methylpropan-1-ol

Database IDs

• MDL Number: MFCD19601676
• PubChem SID: 164296504
• PubChem CID: 63893689

CALCULATED PROPERTIES

• Acid pKa: 13.833299
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.7180557
• LogD (pH = 7.4): 3.7180555
• Log P: 3.7180557
• Molar Refractivity: 55.8979 cm^3
• Polarizability: 22.069866 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.767

Product Information

• Purity: 95%