2-(4-bromophenyl)-1,3-dioxolane

• ChemBase ID: 42815
• Molecular Formular: C9H9BrO2
• Molecular Mass: 229.07056
• Monoisotopic Mass: 227.97859153
• SMILES: C1(c2ccc(cc2)Br)OCCO1
• Canonical SMILES: Brc1ccc(cc1)C1OCCO1
• InChI: InChI=1S/C9H9BrO2/c10-8-3-1-7(2-4-8)9-11-5-6-12-9/h1-4,9H,5-6H2
• InChIKey: ZYIMHOWVWWHLDN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-bromophenyl)-1,3-dioxolane
• IUPAC Traditional name: 2-(4-bromophenyl)-1,3-dioxolane
• Synonyms: 2-(4-Bromophenyl)-1,3-dioxolane

Database IDs

• CAS Number: 10602-01-4
• MDL Number: MFCD01318950
• PubChem SID: 162047578
• PubChem CID: 2773842

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.7251527
• LogD (pH = 7.4): 2.7251527
• Log P: 2.7251527
• Molar Refractivity: 49.06 cm^3
• Polarizability: 19.348316 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 1

PROPERTIES

Physical Property

• Melting Point: 33 - 35 °C; 33-35°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 98%