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

• ChemBase ID: 302007
• Molecular Formular: C8H8O4
• Molecular Mass: 168.14672
• Monoisotopic Mass: 168.04225874
• SMILES: c1cc(ccc1C(C(=O)O)O)O
• Canonical SMILES: OC(=O)C(c1ccc(cc1)O)O
• InChI: InChI=1S/C8H8O4/c9-6-3-1-5(2-4-6)7(10)8(11)12/h1-4,7,9-10H,(H,11,12)
• InChIKey: YHXHKYRQLYQUIH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxy-2-(4-hydroxyphenyl)acetic acid
• IUPAC Traditional name: DL-4-hydroxymandelic acid
• Synonyms: DL-4-Hydroxymandelic acid monohydrate; DL-4-羟基扁桃酸一单水化合物. 97%

Database IDs

• CAS Number: 184901-84-6
• EC Number: 214-839-7
• MDL Number: MFCD00149283
• Beilstein Number: 2365374

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: 88-90°C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 41
• Safety Statements: 26-39-60
• TSCA Listed: 否
• GHS Pictograms: GHS05
• GHS Hazard statements: H318
• GHS Precautionary statements: P280-P305+P351+P338-P310

Product Information

• Purity: 97%