2-[2-(bromomethyl)phenyl]-1,3-dioxane

• ChemBase ID: 810321
• Molecular Formular: C11H13BrO2
• Molecular Mass: 257.12372
• Monoisotopic Mass: 256.00989166
• SMILES: O1C(OCCC1)c1c(cccc1)CBr
• Canonical SMILES: BrCc1ccccc1C1OCCCO1
• InChI: InChI=1S/C11H13BrO2/c12-8-9-4-1-2-5-10(9)11-13-6-3-7-14-11/h1-2,4-5,11H,3,6-8H2
• InChIKey: WHLANPAOHFAZSY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(bromomethyl)phenyl]-1,3-dioxane
• IUPAC Traditional name: 2-[2-(bromomethyl)phenyl]-1,3-dioxane
• Synonyms: 1,3-DIOXA-2-(2-BROMOMETHYLPHENYL)-BORINANE

Database IDs

• CAS Number: 174900-86-8

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.7890973
• LogD (pH = 7.4): 2.7890973
• Log P: 2.7890973
• Molar Refractivity: 59.153 cm^3
• Polarizability: 22.883057 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%