2-tert-butyl-4-chlorophenol

• ChemBase ID: 291783
• Molecular Formular: C10H13ClO
• Molecular Mass: 184.66262
• Monoisotopic Mass: 184.06549272
• SMILES: CC(C)(C)c1cc(Cl)ccc1O
• Canonical SMILES: Clc1ccc(c(c1)C(C)(C)C)O
• InChI: InChI=1S/C10H13ClO/c1-10(2,3)8-6-7(11)4-5-9(8)12/h4-6,12H,1-3H3
• InChIKey: YLSXYZWJAZVUBD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-tert-butyl-4-chlorophenol
• IUPAC Traditional name: 2-tert-butyl-4-chlorophenol
• Synonyms: 2-(tert-Butyl)-4-chlorophenol

Database IDs

• CAS Number: 13395-85-2
• MDL Number: MFCD16657845
• PubChem SID: 180677314
• PubChem CID: 518765

CALCULATED PROPERTIES

• Acid pKa: 9.596368
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.8187468
• LogD (pH = 7.4): 3.8160431
• Log P: 3.8187814
• Molar Refractivity: 51.5096 cm^3
• Polarizability: 20.073507 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%