(2R)-2-(4-hydroxyphenyl)propanoic acid

• ChemBase ID: 89323
• Molecular Formular: C9H10O3
• Molecular Mass: 166.1739
• Monoisotopic Mass: 166.06299418
• SMILES: Oc1ccc(cc1)[C@@H](C)C(=O)O
• Canonical SMILES: OC(=O)[C@@H](c1ccc(cc1)O)C
• InChI: InChI=1S/C9H10O3/c1-6(9(11)12)7-2-4-8(10)5-3-7/h2-6,10H,1H3,(H,11,12)/t6-/m1/s1
• InChIKey: ZHMMPVANGNPCBW-ZCFIWIBFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-(4-hydroxyphenyl)propanoic acid
• IUPAC Traditional name: (2R)-2-(4-hydroxyphenyl)propanoic acid
• Synonyms: (2R)-2-(4-Hydroxyphenyl)propionic acid; (R)-(4-Hydroxyphenyl)(methyl)acetic acid; 4-[(1R)-1-Carboxyethyl]phenol; (2R)-2-(4-Hydroxyphenyl)propanoic acid

Database IDs

• CAS Number: 59092-88-5
• PubChem SID: 162076203
• PubChem CID: 6971270

CALCULATED PROPERTIES

• Acid pKa: 4.078091
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.41570663
• LogD (pH = 7.4): -1.2655444
• Log P: 1.8504151
• Molar Refractivity: 43.921 cm^3
• Polarizability: 16.98153 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 156-158°C

Safety Information

• Storage Warning: Irritant