3-phenylpentanedioic acid

• ChemBase ID: 151518
• Molecular Formular: C11H12O4
• Molecular Mass: 208.21058
• Monoisotopic Mass: 208.07355886
• SMILES: c1ccc(cc1)C(CC(=O)O)CC(=O)O
• Canonical SMILES: OC(=O)CC(c1ccccc1)CC(=O)O
• InChI: InChI=1S/C11H12O4/c12-10(13)6-9(7-11(14)15)8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,12,13)(H,14,15)
• InChIKey: RZOKZOYSUCSPDF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-phenylpentanedioic acid
• IUPAC Traditional name: 3-phenylpentanedioic acid
• Synonyms: 3-Phenylglutaric acid; 3-苯基戊二酸

Database IDs

• CAS Number: 4165-96-2
• EC Number: 224-016-4
• MDL Number: MFCD00002718
• Beilstein Number: 2052171
• PubChem SID: 24851478; 162245671
• PubChem CID: 77823

CALCULATED PROPERTIES

• Acid pKa: 4.0097513
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.8554889
• LogD (pH = 7.4): -4.328264
• Log P: 1.4669088
• Molar Refractivity: 52.7816 cm^3
• Polarizability: 20.604992 Å^3
• Polar Surface Area: 74.6 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 140-143 °C(lit.); 140-143°C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• 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: 97%; 98%
• Linear Formula: C6H5CH(CH2CO2H)2

DETAILS

Sigma Aldrich - 191264

Packaging
5 g in glass bottle