2-cyclopentyl-2-hydroxy-2-phenylacetic acid

• ChemBase ID: 14856
• Molecular Formular: C13H16O3
• Molecular Mass: 220.26434
• Monoisotopic Mass: 220.10994437
• SMILES: C(c1ccccc1)(C1CCCC1)(C(=O)O)O
• Canonical SMILES: OC(=O)C(c1ccccc1)(C1CCCC1)O
• InChI: InChI=1S/C13H16O3/c14-12(15)13(16,11-8-4-5-9-11)10-6-2-1-3-7-10/h1-3,6-7,11,16H,4-5,8-9H2,(H,14,15)
• InChIKey: WFLUEQCOAQCQLP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyclopentyl-2-hydroxy-2-phenylacetic acid
• IUPAC Traditional name: cyclopentyl(hydroxy)phenylacetic acid
• Synonyms: Cyclopentyl-hydroxy-phenyl-acetic acid; 2-cyclopentyl-2-hydroxy-2-phenylacetic acid; 2-Cyclopentyl-2-hydroxy-2-phenylacetic acid; α-Cyclopentylmandelic acid; 2-环戊基-2-羟基苯乙酸; α-环戊基扁桃酸

Database IDs

• CAS Number: 427-49-6
• EC Number: 207-047-8
• MDL Number: MFCD00019296
• PubChem SID: 160978163
• PubChem CID: 98283

CALCULATED PROPERTIES

• Acid pKa: 3.9642944
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.0977173
• LogD (pH = 7.4): -0.5376831
• Log P: 2.641508
• Molar Refractivity: 59.8125 cm^3
• Polarizability: 23.616812 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 146-151 °C

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 37/38-41
• Safety Statements: 26-39
• TSCA Listed: false
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H315-H318-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95+%; 97%
• Empirical Formula (Hill Notation): C13H16O3

DETAILS

Sigma Aldrich - 706396

Packaging
5 g in glass bottle