2-chloro-4-(2-methylbutan-2-yl)phenol

• ChemBase ID: 180330
• Molecular Formular: C11H15ClO
• Molecular Mass: 198.6892
• Monoisotopic Mass: 198.08114278
• SMILES: c1(c(cc(cc1)C(CC)(C)C)Cl)O
• Canonical SMILES: CCC(c1ccc(c(c1)Cl)O)(C)C
• InChI: InChI=1S/C11H15ClO/c1-4-11(2,3)8-5-6-10(13)9(12)7-8/h5-7,13H,4H2,1-3H3
• InChIKey: UKTIQCCWPKUZKD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-4-(2-methylbutan-2-yl)phenol
• IUPAC Traditional name: 2-chloro-4-(2-methylbutan-2-yl)phenol
• Synonyms: 2-Chloro-4-(tert-pentyl)-phenol; 2-chloro-4-(2-methylbutan-2-yl)phenol; 2-Chloro-4-(tert-pentyl)phenol

Database IDs

• CAS Number: 5323-65-9
• MDL Number: MFCD00019993
• PubChem SID: 164236240
• PubChem CID: 220280

CALCULATED PROPERTIES

• Acid pKa: 8.202254
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.2624946
• LogD (pH = 7.4): 4.2002172
• Log P: 4.26335
• Molar Refractivity: 56.1106 cm^3
• Polarizability: 21.939585 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.51

Product Information

• Purity: 95%; 95+%