3,3-dimethyl-2-oxobutyl 2-fluorobenzoate

• ChemBase ID: 253626
• Molecular Formular: C13H15FO3
• Molecular Mass: 238.2548032
• Monoisotopic Mass: 238.10052256
• SMILES: c1(C(=O)OCC(=O)C(C)(C)C)c(F)cccc1
• Canonical SMILES: O=C(C(C)(C)C)COC(=O)c1ccccc1F
• InChI: InChI=1S/C13H15FO3/c1-13(2,3)11(15)8-17-12(16)9-6-4-5-7-10(9)14/h4-7H,8H2,1-3H3
• InChIKey: UJYJQOOOUWLZPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,3-dimethyl-2-oxobutyl 2-fluorobenzoate
• IUPAC Traditional name: 3,3-dimethyl-2-oxobutyl 2-fluorobenzoate
• Synonyms: 3,3-dimethyl-2-oxobutyl 2-fluorobenzoate

Database IDs

• MDL Number: MFCD09802048
• PubChem SID: 164309536
• PubChem CID: 17499425

CALCULATED PROPERTIES

• Acid pKa: 17.198462
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.72657
• LogD (pH = 7.4): 3.72657
• Log P: 3.72657
• Molar Refractivity: 61.6378 cm^3
• Polarizability: 23.729755 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.608

Product Information

• Purity: 95%