2-(hydroxymethyl)-2-phenylpropane-1,3-diol

• ChemBase ID: 179274
• Molecular Formular: C10H14O3
• Molecular Mass: 182.21636
• Monoisotopic Mass: 182.09429431
• SMILES: c1ccccc1C(CO)(CO)CO
• Canonical SMILES: OCC(c1ccccc1)(CO)CO
• InChI: InChI=1S/C10H14O3/c11-6-10(7-12,8-13)9-4-2-1-3-5-9/h1-5,11-13H,6-8H2
• InChIKey: IUOHRYWQNVCEHR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(hydroxymethyl)-2-phenylpropane-1,3-diol
• IUPAC Traditional name: 2-(hydroxymethyl)-2-phenylpropane-1,3-diol
• Synonyms: 2-Hydroxymethyl-2-phenylpropane-1,3-diol; β,β-Bis(hydroxymethyl)-benzeneethanol; α,α,α-Tris(hydroxymethyl)toluene

Database IDs

• CAS Number: 4704-99-8
• PubChem SID: 164235184
• PubChem CID: 13058040

CALCULATED PROPERTIES

• Acid pKa: 14.414347
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -0.3240114
• LogD (pH = 7.4): -0.32401142
• Log P: -0.3240114
• Molar Refractivity: 50.048 cm^3
• Polarizability: 19.47432 Å^3
• Polar Surface Area: 60.69 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Ethanol; Methanol
• Apperance: White Solid