3,3-diphenylpropanoic acid

• ChemBase ID: 107614
• Molecular Formular: C15H14O2
• Molecular Mass: 226.27046
• Monoisotopic Mass: 226.09937969
• SMILES: OC(=O)CC(c1ccccc1)c1ccccc1
• Canonical SMILES: OC(=O)CC(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C15H14O2/c16-15(17)11-14(12-7-3-1-4-8-12)13-9-5-2-6-10-13/h1-10,14H,11H2,(H,16,17)
• InChIKey: BZQGAPWJKAYCHR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,3-diphenylpropanoic acid
• IUPAC Traditional name: 3,3-diphenylpropanoic acid
• Synonyms: 3,3-Diphenylpropionic acid; β,β-DIPHENYLPROPIONIC ACID; 3,3-diphenylpropanoic acid; 3,3-二苯基丙酸

Database IDs

• CAS Number: 606-83-7
• EC Number: 210-125-4
• MDL Number: MFCD00002717
• Beilstein Number: 1912506
• PubChem SID: 162094836; 24893630; 24867077
• PubChem CID: 64798

CALCULATED PROPERTIES

• Acid pKa: 4.6930394
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.607301
• LogD (pH = 7.4): 0.82945436
• Log P: 3.4763858
• Molar Refractivity: 66.6102 cm^3
• Polarizability: 25.964933 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 151-154 °C; 151-154 °C(lit.)
• Flash Point: 113 °C; 235.4 °F

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥98.0% (T); 95+%; 97%; 99%
• Grade: purum
• Ignition Residue: ~0.3%
• Linear Formula: (C6H5)2CHCH2COOH

DETAILS

MP Biomedicals - 05204361

MP Biomedicals Rare Chemical collection

Sigma Aldrich - D211656

Packaging
25, 100 g in glass bottle