2-cyclobutyl-2-hydroxy-2-phenylacetic acid

• ChemBase ID: 44784
• Molecular Formular: C12H14O3
• Molecular Mass: 206.23776
• Monoisotopic Mass: 206.09429431
• SMILES: C(C(=O)O)(c1ccccc1)(C1CCC1)O
• Canonical SMILES: OC(=O)C(c1ccccc1)(C1CCC1)O
• InChI: InChI=1S/C12H14O3/c13-11(14)12(15,10-7-4-8-10)9-5-2-1-3-6-9/h1-3,5-6,10,15H,4,7-8H2,(H,13,14)
• InChIKey: ZHGXYXVTCLJDSI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyclobutyl-2-hydroxy-2-phenylacetic acid
• IUPAC Traditional name: cyclobutyl(hydroxy)phenylacetic acid
• Synonyms: alpha-Cyclobutyl-alpha-hydroxyphenylacetic acid; 2-Cyclobutyl-2-hydroxy-2-phenylacetic acid

Database IDs

• CAS Number: 1460-47-5
• MDL Number: MFCD00037149
• PubChem SID: 162049547
• PubChem CID: 10889046

CALCULATED PROPERTIES

• Acid pKa: 3.8927734
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.5842779
• LogD (pH = 7.4): -1.0203712
• Log P: 2.1969395
• Molar Refractivity: 55.2115 cm^3
• Polarizability: 21.779186 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%