2-(3-bromophenyl)-1,3-dioxane

• ChemBase ID: 270581
• Molecular Formular: C10H11BrO2
• Molecular Mass: 243.09714
• Monoisotopic Mass: 241.99424159
• SMILES: C1(c2cc(Br)ccc2)OCCCO1
• Canonical SMILES: Brc1cccc(c1)C1OCCCO1
• InChI: InChI=1S/C10H11BrO2/c11-9-4-1-3-8(7-9)10-12-5-2-6-13-10/h1,3-4,7,10H,2,5-6H2
• InChIKey: JEMRRZJFAXMRKE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-bromophenyl)-1,3-dioxane
• IUPAC Traditional name: 2-(3-bromophenyl)-1,3-dioxane
• Synonyms: 2-(3-bromophenyl)-1,3-dioxane

Database IDs

• MDL Number: MFCD02261778
• PubChem SID: 164326491
• PubChem CID: 10105815

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.7851126
• LogD (pH = 7.4): 2.7851126
• Log P: 2.7851126
• Molar Refractivity: 53.9254 cm^3
• Polarizability: 21.160286 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.097

Product Information

• Purity: 95%