3-(4-chlorophenyl)pentanedioic acid

• ChemBase ID: 55917
• Molecular Formular: C11H11ClO4
• Molecular Mass: 242.65564
• Monoisotopic Mass: 242.03458651
• SMILES: C(CC(=O)O)(CC(=O)O)c1ccc(cc1)Cl
• Canonical SMILES: OC(=O)CC(c1ccc(cc1)Cl)CC(=O)O
• InChI: InChI=1S/C11H11ClO4/c12-9-3-1-7(2-4-9)8(5-10(13)14)6-11(15)16/h1-4,8H,5-6H2,(H,13,14)(H,15,16)
• InChIKey: URXVLIVRJJNJII-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-chlorophenyl)pentanedioic acid
• IUPAC Traditional name: 3-(4-chlorophenyl)pentanedioic acid
• Synonyms: 3-(4-Chlorophenyl)pentanedioic acid; 3-(4-Chlorophenyl)glutaric acid; 3-(4-Chlorophenyl)pentanedioic Acid; β-(p-Chlorophenyl)glutaric Acid; 3-(p-Chlorophenyl)glutaric Acid; 3-(4-Chlorophenyl)glutaric Acid; 3-(4-氯苯基)戊二酸

Database IDs

• CAS Number: 35271-74-0
• EC Number: 252-477-1
• MDL Number: MFCD00190249
• Beilstein Number: 1976828
• PubChem SID: 162060680
• PubChem CID: 607276

CALCULATED PROPERTIES

• Acid pKa: 3.6510248
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.9499831
• LogD (pH = 7.4): -4.2230287
• Log P: 2.0709534
• Molar Refractivity: 57.5864 cm^3
• Polarizability: 22.539427 Å^3
• Polar Surface Area: 74.6 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dimethyl Sulfoxide
• Apperance: White Solid
• Melting Point: 163 - 165°C; 164-168°C
• Hydrophobicity(logP): 2.026

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95%; 98%