2-hydroxy-2-(3-hydroxyphenyl)acetic acid

• ChemBase ID: 107953
• Molecular Formular: C8H8O4
• Molecular Mass: 168.14672
• Monoisotopic Mass: 168.04225874
• SMILES: OC(C(=O)O)c1cccc(O)c1
• Canonical SMILES: OC(=O)C(c1cccc(c1)O)O
• InChI: InChI=1S/C8H8O4/c9-6-3-1-2-5(4-6)7(10)8(11)12/h1-4,7,9-10H,(H,11,12)
• InChIKey: OLSDAJRAVOVKLG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxy-2-(3-hydroxyphenyl)acetic acid
• IUPAC Traditional name: MHMA
• Synonyms: 3-Hydroxymandelic acid; (+/-)-m-Hydroxymandelic Acid; DL-3-Hydroxymandelic Acid; α,3-Dihydroxy-benzeneacetic Acid; 3-Hydroxymandelic Acid; m-HYDROXYMANDELIC ACID; 3-羟基扁桃酸

Database IDs

• CAS Number: 17119-15-2
• EC Number: 241-182-3
• MDL Number: MFCD00042723
• Beilstein Number: 2365378
• PubChem SID: 162094079; 24879178
• PubChem CID: 86957

CALCULATED PROPERTIES

• Acid pKa: 3.30353
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.5872921
• LogD (pH = 7.4): -2.8376722
• Log P: 0.5922703
• Molar Refractivity: 40.6847 cm^3
• Polarizability: 15.817611 Å^3
• Polar Surface Area: 77.76 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Acetone; Methanol
• Apperance: Off-White Solid
• Melting Point: 128-130°C; 128-132 °C

Safety Information

• Storage Condition: -20°C Freezer
• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥97.0% (T)
• Empirical Formula (Hill Notation): C8H8O4

DETAILS

MP Biomedicals - 05205588

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 55520

Packaging
1, 5 g in glass bottle