2-(bromomethyl)-2-(4-nitrophenyl)-1,3-dioxolane

• ChemBase ID: 85891
• Molecular Formular: C10H10BrNO4
• Molecular Mass: 288.0947
• Monoisotopic Mass: 286.97931981
• SMILES: [N+](=O)(c1ccc(cc1)C1(OCCO1)CBr)[O-]
• Canonical SMILES: BrCC1(OCCO1)c1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C10H10BrNO4/c11-7-10(15-5-6-16-10)8-1-3-9(4-2-8)12(13)14/h1-4H,5-7H2
• InChIKey: NRDICUGTQILBLB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(bromomethyl)-2-(4-nitrophenyl)-1,3-dioxolane
• IUPAC Traditional name: 2-(bromomethyl)-2-(4-nitrophenyl)-1,3-dioxolane
• Synonyms: 2-(bromomethyl)-2-(4-nitrophenyl)-1,3-dioxolane

Database IDs

• CAS Number: 3418-28-8
• MDL Number: MFCD00052569
• PubChem SID: 162073007
• PubChem CID: 2796731

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.9806764
• LogD (pH = 7.4): 2.9806764
• Log P: 2.9806764
• Molar Refractivity: 61.1963 cm^3
• Polarizability: 23.154274 Å^3
• Polar Surface Area: 64.28 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%