2-phenylbutanedioic acid

• ChemBase ID: 71699
• Molecular Formular: C10H10O4
• Molecular Mass: 194.184
• Monoisotopic Mass: 194.0579088
• SMILES: c1cccc(c1)C(CC(=O)O)C(=O)O
• Canonical SMILES: OC(=O)C(c1ccccc1)CC(=O)O
• InChI: InChI=1S/C10H10O4/c11-9(12)6-8(10(13)14)7-4-2-1-3-5-7/h1-5,8H,6H2,(H,11,12)(H,13,14)
• InChIKey: LVFFZQQWIZURIO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-phenylbutanedioic acid
• IUPAC Traditional name: 2-phenylbutanedioic acid
• Synonyms: 2-Phenylsuccinic acid; (±)-Phenylsuccinic acid; (±)-Phenylsuccinic acid; Phenylsuccinic acid; Phenylsuccinic acid; Phenyl succinic acid; (±)-苯基丁二酸; (±)-苯基丁二酸; 苯基丁二酸; (+/-)-2-苯基-1,4-丁二酸

Database IDs

• CAS Number: 635-51-8
• EC Number: 211-238-1
• MDL Number: MFCD00004256
• Beilstein Number: 1875051
• PubChem SID: 24887266; 24898421; 162037138
• PubChem CID: 95459

CALCULATED PROPERTIES

• Acid pKa: 4.068308
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.38282058
• LogD (pH = 7.4): -3.573225
• Log P: 1.2783073
• Molar Refractivity: 48.2065 cm^3
• Polarizability: 18.776299 Å^3
• Polar Surface Area: 74.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 166-168 °C; 166-168 °C(lit.); 167-169°C

Safety Information

• Storage Warning: IRRITANT
• German water hazard class: 3
• TSCA Listed: 是
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥99.0% (T); 98%
• Grade: purum
• Ignition Residue: ≤0.1%
• Linear Formula: HO2CCH2CH(C6H5)CO2H

DETAILS

MP Biomedicals - 05216643

MP Biomedicals Rare Chemical collection

Sigma Aldrich - P35200

Packaging
25, 100 g in poly bottle