2-cyclopentyl-2-phenylacetic acid

• ChemBase ID: 35095
• Molecular Formular: C13H16O2
• Molecular Mass: 204.26494
• Monoisotopic Mass: 204.11502975
• SMILES: C(=O)(C(c1ccccc1)C1CCCC1)O
• Canonical SMILES: OC(=O)C(c1ccccc1)C1CCCC1
• InChI: InChI=1S/C13H16O2/c14-13(15)12(11-8-4-5-9-11)10-6-2-1-3-7-10/h1-3,6-7,11-12H,4-5,8-9H2,(H,14,15)
• InChIKey: BCJIDGDYYYBNNB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyclopentyl-2-phenylacetic acid
• IUPAC Traditional name: cyclopentyl(phenyl)acetic acid
• Synonyms: Cyclopentylphenylacetic acid; CYCLOPENTYLPHENYLACETIC ACID; alpha-Cyclopentylphenylacetic acid; alpha-Phenylcyclopentylacetic acid; 2-cyclopentyl-2-phenylacetic acid; Cyclopentyl(phenyl)acetic acid; 环戊基苯乙酸; α-苯基环戊基乙酸

Database IDs

• CAS Number: 3900-93-4
• EC Number: 223-454-3
• MDL Number: MFCD00001379
• Beilstein Number: 1956835
• PubChem SID: 160998402; 24851406
• PubChem CID: 98014

CALCULATED PROPERTIES

• Acid pKa: 4.6626887
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.415577
• LogD (pH = 7.4): 0.6378475
• Log P: 3.3109796
• Molar Refractivity: 58.4895 cm^3
• Polarizability: 22.996096 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 98-100 °C(lit.); 98-102°C

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 是
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 95+%; 97%; 98%
• Linear Formula: C5H9CH(C6H5)CO2H

DETAILS

MP Biomedicals - 05202116

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 189944

Packaging
5 g in glass bottle