1-(5-chloro-2-hydroxyphenyl)-3,3-dimethylbutan-1-one

• ChemBase ID: 79904
• Molecular Formular: C12H15ClO2
• Molecular Mass: 226.6993
• Monoisotopic Mass: 226.0760574
• SMILES: O=C(c1cc(ccc1O)Cl)CC(C)(C)C
• Canonical SMILES: O=C(c1cc(Cl)ccc1O)CC(C)(C)C
• InChI: InChI=1S/C12H15ClO2/c1-12(2,3)7-11(15)9-6-8(13)4-5-10(9)14/h4-6,14H,7H2,1-3H3
• InChIKey: VILSZYMNLYDQBB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5-chloro-2-hydroxyphenyl)-3,3-dimethylbutan-1-one
• IUPAC Traditional name: 1-(5-chloro-2-hydroxyphenyl)-3,3-dimethylbutan-1-one
• Synonyms: 1-(5-chloro-2-hydroxyphenyl)-3,3-dimethylbutan-1-one

Database IDs

• MDL Number: MFCD01312127
• PubChem SID: 162044667
• PubChem CID: 2775596

CALCULATED PROPERTIES

• Acid pKa: 9.589865
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.2135086
• LogD (pH = 7.4): 4.2107687
• Log P: 4.2135434
• Molar Refractivity: 61.4981 cm^3
• Polarizability: 23.898449 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true