2-phenyl-1,3-dioxolane

• ChemBase ID: 138467
• Molecular Formular: C9H10O2
• Molecular Mass: 150.1745
• Monoisotopic Mass: 150.06807956
• SMILES: c1ccc(cc1)C1OCCO1
• Canonical SMILES: C1COC(O1)c1ccccc1
• InChI: InChI=1S/C9H10O2/c1-2-4-8(5-3-1)9-10-6-7-11-9/h1-5,9H,6-7H2
• InChIKey: LYINTWKRUWVLBA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-phenyl-1,3-dioxolane
• IUPAC Traditional name: 2-phenyl-1,3-dioxolane
• Synonyms: 2-Phenyl-1,3-dioxolane; 2-苯基-1,3-二氧戊环

Database IDs

• CAS Number: 936-51-6
• EC Number: 213-315-5
• MDL Number: MFCD00030564
• PubChem SID: 162232723; 24860762
• PubChem CID: 70293

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.9564002
• LogD (pH = 7.4): 1.9564002
• Log P: 1.9564002
• Molar Refractivity: 41.4372 cm^3
• Polarizability: 16.496124 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 80 °C/0.3 mmHg(lit.)
• Flash Point: 208.4 °F; 98 °C
• Density: 1.106 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.526(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves

Product Information

• Purity: 99%
• Empirical Formula (Hill Notation): C9H10O2

DETAILS

Sigma Aldrich - 340030

Packaging
25 g in glass bottle