(2R)-2-(2-acetylphenyl)-2-hydroxyacetic acid

• ChemBase ID: 70570
• Molecular Formular: C10H10O4
• Molecular Mass: 194.184
• Monoisotopic Mass: 194.0579088
• SMILES: C(=O)([C@H](O)c1c(cccc1)C(=O)C)O
• Canonical SMILES: OC(=O)[C@@H](c1ccccc1C(=O)C)O
• InChI: InChI=1S/C10H10O4/c1-6(11)7-4-2-3-5-8(7)9(12)10(13)14/h2-5,9,12H,1H3,(H,13,14)/t9-/m1/s1
• InChIKey: YCCSWLJUVZBEAS-SECBINFHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-(2-acetylphenyl)-2-hydroxyacetic acid
• IUPAC Traditional name: (R)-(2-acetylphenyl)(hydroxy)acetic acid
• Synonyms: (R)-2-(2-Acetylphenyl)-2-hydroxyacetic acid

Database IDs

• CAS Number: 51019-43-3; 915971-32-3
• MDL Number: MFCD00004249
• PubChem SID: 162036285
• PubChem CID: 18653293

CALCULATED PROPERTIES

• Acid pKa: 3.3384821
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.6927927
• LogD (pH = 7.4): -2.9641786
• Log P: 0.45348316
• Molar Refractivity: 49.1066 cm^3
• Polarizability: 18.923845 Å^3
• Polar Surface Area: 74.6 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%