2-(3,4-dichlorophenyl)-2-methylpropan-1-ol

• ChemBase ID: 247324
• Molecular Formular: C10H12Cl2O
• Molecular Mass: 219.10768
• Monoisotopic Mass: 218.02652036
• SMILES: c1(cc(c(cc1)Cl)Cl)C(CO)(C)C
• Canonical SMILES: OCC(c1ccc(c(c1)Cl)Cl)(C)C
• InChI: InChI=1S/C10H12Cl2O/c1-10(2,6-13)7-3-4-8(11)9(12)5-7/h3-5,13H,6H2,1-2H3
• InChIKey: GUHOWZVXOOXDNA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,4-dichlorophenyl)-2-methylpropan-1-ol
• IUPAC Traditional name: 2-(3,4-dichlorophenyl)-2-methylpropan-1-ol
• Synonyms: 2-(3,4-dichlorophenyl)-2-methylpropan-1-ol

Database IDs

• MDL Number: MFCD11916147
• PubChem SID: 164303234
• PubChem CID: 13216693

CALCULATED PROPERTIES

• Acid pKa: 15.010928
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.4456203
• LogD (pH = 7.4): 3.4456203
• Log P: 3.4456203
• Molar Refractivity: 56.1082 cm^3
• Polarizability: 22.011925 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.437

Product Information

• Purity: 95%