2-hydroxy-2,2-diphenylacetic acid

• ChemBase ID: 109181
• Molecular Formular: C14H12O3
• Molecular Mass: 228.24328
• Monoisotopic Mass: 228.07864424
• SMILES: OC(=O)C(O)(c1ccccc1)c1ccccc1
• Canonical SMILES: OC(=O)C(c1ccccc1)(c1ccccc1)O
• InChI: InChI=1S/C14H12O3/c15-13(16)14(17,11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10,17H,(H,15,16)
• InChIKey: UKXSKSHDVLQNKG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxy-2,2-diphenylacetic acid
• IUPAC Traditional name: mandelic acid, α-phenyl-
• Synonyms: BENZILIC ACID; 2-hydroxy-2,2-diphenylacetic acid; Diphenylglycolic acid; Benzilic acid; α,α-Diphenyl-α-hydroxyacetic acid; α,α-Diphenylglycolic acid; α-Hydroxydiphenyl acetic acid; 2,2-Diphenyl-2-hydroxyacetic acid; 2-Hydroxy-2,2-diphenylacetic acid; Diphenyl glycolic acid; Hydroxydiphenyl acetic acid; 二苯基乙醇酸; 二苯基羟基乙酸; 二苯乙醇酸 99%

Database IDs

• CAS Number: 76-93-7
• EC Number: 200-993-2
• MDL Number: MFCD00004447
• Beilstein Number: 521402
• Merck Index: 141080
• PubChem SID: 24847470; 162094986; 24891815
• PubChem CID: 6463
• CHEBI ID: 39414
• CHEMBL: 578171
• Chemspider ID: 6220
• Wikipedia Title: Benzilic_acid

CALCULATED PROPERTIES

• Acid pKa: 3.6996615
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.75841314
• LogD (pH = 7.4): -0.74806553
• Log P: 2.557547
• Molar Refractivity: 63.4821 cm^3
• Polarizability: 24.718063 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: 2 g/l (20 °C) in water
• Apperance: white solid
• Melting Point: 148-152°C; 149-151 °C; 149-151 °C(lit.); 150 - 152 °C
• Boiling Point: 180 °C (17.3 hPa); 180°C/13mm
• Flash Point: 215°C(419°F)
• Density: 1.08 g/cm^3; 1.28

Safety Information

• RTECS: DD2064000
• European Hazard Symbols: X; Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22; R22
• Safety Statements: 36; S23, S24, S25, S28, S36, S37, S45
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• NFPA704:
  

  1

  2

  0
• GHS Hazard statements: H302
• GHS Precautionary statements: P280F
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥99%; ≥99.0% (T); 95+%; 99%
• Grade: purum
• Linear Formula: (C6H5)2C(OH)COOH

DETAILS

MP Biomedicals - 05210131

MP Biomedicals Rare Chemical collection

Sigma Aldrich - B5194

Packaging
100, 500 g in poly bottle
5 g in glass bottle