2-oxo-2-(2H5)phenylacetic acid

• ChemBase ID: 176577
• Molecular Formular: C8H6O3
• Molecular Mass: 150.13144
• Monoisotopic Mass: 150.03169405
• SMILES: c1cccc(c1)C(=O)C(=O)O
• Canonical SMILES: O=C(c1ccccc1)C(=O)O
• InChI: InChI=1S/C8H6O3/c9-7(8(10)11)6-4-2-1-3-5-6/h1-5H,(H,10,11)
• InChIKey: FAQJJMHZNSSFSM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-oxo-2-(^2H₅)phenylacetic acid
• IUPAC Traditional name: oxo(^2H₅)phenylacetic acid
• Synonyms: α-Oxobenzeneacetic Acid-d5; 2-Oxo-2-(phenyl-d5)acetic Acid; 2-Oxo-2-(phenyl-d5)ethanoic Acid; Benzoylformic Acid-d5; α-Ketophenylacetic Acid-d5; NSC 28293-d5; Phenylglyoxylic Acid-d5

Database IDs

• PubChem SID: 164232487
• PubChem CID: 46782741

CALCULATED PROPERTIES

• Acid pKa: 2.6860857
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.2478681
• LogD (pH = 7.4): -2.0114946
• Log P: 1.4904875
• Molar Refractivity: 38.2557 cm^3
• Polarizability: 14.62563 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true