2-(bromomethyl)-2-phenyl-1,3-dioxolane

• ChemBase ID: 39657
• Molecular Formular: C10H11BrO2
• Molecular Mass: 243.09714
• Monoisotopic Mass: 241.99424159
• SMILES: C1(OCCO1)(c1ccccc1)CBr
• Canonical SMILES: BrCC1(OCCO1)c1ccccc1
• InChI: InChI=1S/C10H11BrO2/c11-8-10(12-6-7-13-10)9-4-2-1-3-5-9/h1-5H,6-8H2
• InChIKey: NTRATOUBIPAKPQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(bromomethyl)-2-phenyl-1,3-dioxolane
• IUPAC Traditional name: 2-(bromomethyl)-2-phenyl-1,3-dioxolane
• Synonyms: 2-(Bromomethyl)-2-phenyl-1,3-dioxolane

Database IDs

• CAS Number: 3418-21-1
• MDL Number: MFCD00225209
• PubChem SID: 161002964
• PubChem CID: 291574

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.0406923
• LogD (pH = 7.4): 3.0406923
• Log P: 3.0406923
• Molar Refractivity: 53.8716 cm^3
• Polarizability: 21.07158 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 63 - 65 °C; 63-65°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%