2-(2-chlorophenyl)propan-2-ol

• ChemBase ID: 240710
• Molecular Formular: C9H11ClO
• Molecular Mass: 170.63604
• Monoisotopic Mass: 170.04984265
• SMILES: c1(C(O)(C)C)c(Cl)cccc1
• Canonical SMILES: Clc1ccccc1C(O)(C)C
• InChI: InChI=1S/C9H11ClO/c1-9(2,11)7-5-3-4-6-8(7)10/h3-6,11H,1-2H3
• InChIKey: UALUYGFVNLQVFT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-chlorophenyl)propan-2-ol
• IUPAC Traditional name: 2-(2-chlorophenyl)propan-2-ol
• Synonyms: 2-(2-chlorophenyl)propan-2-ol

Database IDs

• MDL Number: MFCD11870103
• PubChem SID: 164296620
• PubChem CID: 12759846

CALCULATED PROPERTIES

• Acid pKa: 14.3998375
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.5070925
• LogD (pH = 7.4): 2.5070925
• Log P: 2.5070925
• Molar Refractivity: 46.7357 cm^3
• Polarizability: 18.331656 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.525

Product Information

• Purity: 95%