methyl 2-(4-bromophenyl)-5,8-dioxaspiro[3.4]octane-2-carboxylate

• ChemBase ID: 65825
• Molecular Formular: C14H15BrO4
• Molecular Mass: 327.1705
• Monoisotopic Mass: 326.01537096
• SMILES: c1c(ccc(c1)C1(C(=O)OC)CC2(C1)OCCO2)Br
• Canonical SMILES: COC(=O)C1(CC2(C1)OCCO2)c1ccc(cc1)Br
• InChI: InChI=1S/C14H15BrO4/c1-17-12(16)13(10-2-4-11(15)5-3-10)8-14(9-13)18-6-7-19-14/h2-5H,6-9H2,1H3
• InChIKey: ATNGEYYDDGBOLB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(4-bromophenyl)-5,8-dioxaspiro[3.4]octane-2-carboxylate
• IUPAC Traditional name: methyl 2-(4-bromophenyl)-5,8-dioxaspiro[3.4]octane-2-carboxylate
• Synonyms: Methyl 2-(4-bromophenyl)-5,8-dioxaspiro-[3.4]octane-2-carboxylate

Database IDs

• MDL Number: MFCD21648237
• PubChem SID: 162031564
• PubChem CID: 71299191

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.6864066
• LogD (pH = 7.4): 2.6864066
• Log P: 2.6864066
• Molar Refractivity: 72.5228 cm^3
• Polarizability: 28.64725 Å^3
• Polar Surface Area: 44.76 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%