2-hydroxy-2-(4-hydroxyphenyl)acetic acid hydrate

• ChemBase ID: 108237
• Molecular Formular: C8H10O5
• Molecular Mass: 186.162
• Monoisotopic Mass: 186.05282342
• SMILES: O.OC(C(=O)O)c1ccc(O)cc1
• Canonical SMILES: OC(=O)C(c1ccc(cc1)O)O.O
• InChI: InChI=1S/C8H8O4.H2O/c9-6-3-1-5(2-4-6)7(10)8(11)12;/h1-4,7,9-10H,(H,11,12);1H2
• InChIKey: ATPBHLAWGXOMOR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxy-2-(4-hydroxyphenyl)acetic acid hydrate
• IUPAC Traditional name: DL-4-hydroxymandelic acid hydrate; 4-hydroxymandelic acid hydrate
• Synonyms: 4-Hydroxymandelic acid monohydrate; P-HYDROXYMANDELIC ACID; 2-Hydroxy-2-(4-hydroxyphenyl)acetic acid hydrate; 4-羟基扁桃酸 一水合物

Database IDs

• CAS Number: 184901-84-6
• MDL Number: MFCD00149283
• Beilstein Number: 2365374
• PubChem SID: 162094102; 24850239
• PubChem CID: 12677290

CALCULATED PROPERTIES

• Acid pKa: 3.3028147
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.5879587
• LogD (pH = 7.4): -2.8368485
• Log P: 0.5922703
• Molar Refractivity: 40.6847 cm^3
• Polarizability: 15.817566 Å^3
• Polar Surface Area: 77.76 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 82-85 °C; 82-85 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥95.0% (HPLC); 97%
• Grade: purum
• Linear Formula: HOC6H4CH(OH)CO2H · H2O

DETAILS

MP Biomedicals - 05206637

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 168327

Packaging
25 g in glass bottle