(2-phenyl-1,3-dioxolan-4-yl)methanol

• ChemBase ID: 137746
• Molecular Formular: C10H12O3
• Molecular Mass: 180.20048
• Monoisotopic Mass: 180.07864424
• SMILES: c1ccc(cc1)C1OCC(O1)CO
• Canonical SMILES: OCC1COC(O1)c1ccccc1
• InChI: InChI=1S/C10H12O3/c11-6-9-7-12-10(13-9)8-4-2-1-3-5-8/h1-5,9-11H,6-7H2
• InChIKey: AUDDNHGBAJNKEH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-phenyl-1,3-dioxolan-4-yl)methanol
• IUPAC Traditional name: (2-phenyl-1,3-dioxolan-4-yl)methanol
• Synonyms: Benzaldehyde glyceryl acetal; 苯甲醛甘油缩醛

Database IDs

• CAS Number: 1708-39-0
• EC Number: 216-962-1
• MDL Number: MFCD00152747
• PubChem SID: 162232007
• PubChem CID: 15572
• FEMA ID: 2129
• Council of Europe Number: 36

CALCULATED PROPERTIES

• Acid pKa: 14.596366
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3260652
• LogD (pH = 7.4): 1.3260652
• Log P: 1.3260652
• Molar Refractivity: 47.3997 cm^3
• Polarizability: 18.96729 Å^3
• Polar Surface Area: 38.69 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 280 °C(lit.)
• Flash Point: 113 °C; 235 °F
• Density: 1.185 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.538(lit.)

Safety Information

• RTECS: JI3325000
• German water hazard class: 2

Product Information

• Purity: ≥95%
• Compostion: (mixture of isomers)
• Empirical Formula (Hill Notation): C10H12O3