2-[4-(3-hydroxy-2-methylpropyl)phenyl]propanoic acid

• ChemBase ID: 157568
• Molecular Formular: C13H18O3
• Molecular Mass: 222.28022
• Monoisotopic Mass: 222.12559444
• SMILES: CC(Cc1ccc(cc1)C(C)C(=O)O)CO
• Canonical SMILES: OCC(Cc1ccc(cc1)C(C(=O)O)C)C
• InChI: InChI=1S/C13H18O3/c1-9(8-14)7-11-3-5-12(6-4-11)10(2)13(15)16/h3-6,9-10,14H,7-8H2,1-2H3,(H,15,16)
• InChIKey: HFAIHLSDLUYLQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(3-hydroxy-2-methylpropyl)phenyl]propanoic acid
• IUPAC Traditional name: 2-[4-(3-hydroxy-2-methylpropyl)phenyl]propanoic acid
• Synonyms: 2-[4-(3-Hydroxy-2-methylpropyl)phenyl]propionic acid solution; 3-Hydroxyibuprofen solution; 2-[4-(3-Hydroxy-2-methylpropyl)phenyl]propionic acid; 3-Hydroxyibuprofen

Database IDs

• CAS Number: 53949-54-5
• EC Number: 200-578-6
• MDL Number: MFCD19686976
• Beilstein Number: 9848786
• PubChem SID: 162251705
• PubChem CID: 71312545

CALCULATED PROPERTIES

• Acid pKa: 4.574543
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.5117323
• LogD (pH = 7.4): -0.26292714
• Log P: 2.4848332
• Molar Refractivity: 62.5836 cm^3
• Polarizability: 24.267887 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Flammable (F); Harmful (Xn)
• German water hazard class: 1; 3
• Risk Statements: 11; 22
• Safety Statements: 7-16
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Danger; Warning
• GHS Hazard statements: H225; H302
• GHS Precautionary statements: P210
• Storage Temperature: -20°C

Product Information

• Purity: ≥95.0% (HPLC)
• Concentration: ~1 mg/mL in ethanol
• Grade: analytical standard; VETRANAL™, analytical standard
• Shelf Life: (limited shelf life, expiry date on the label)
• Empirical Formula (Hill Notation): C13H18O3

DETAILS

Sigma Aldrich - 32494

Legal Information
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