(2S)-2-(2-acetylphenyl)-2-hydroxyacetic acid

• ChemBase ID: 70203
• 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-/m0/s1
• InChIKey: YCCSWLJUVZBEAS-VIFPVBQESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-(2-acetylphenyl)-2-hydroxyacetic acid
• IUPAC Traditional name: (S)-(2-acetylphenyl)(hydroxy)acetic acid
• Synonyms: (S)-(+)-O-Acetyl-L-mandelic acid

Database IDs

• CAS Number: 7322-88-5
• MDL Number: MFCD00064215
• PubChem SID: 162035926
• PubChem CID: 18439807

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+%; 98%