2-(4-bromothiophen-2-yl)-1,3-dioxolane

• ChemBase ID: 92132
• Molecular Formular: C7H7BrO2S
• Molecular Mass: 235.09828
• Monoisotopic Mass: 233.93501246
• SMILES: O1C(c2cc(cs2)Br)OCC1
• Canonical SMILES: Brc1csc(c1)C1OCCO1
• InChI: InChI=1S/C7H7BrO2S/c8-5-3-6(11-4-5)7-9-1-2-10-7/h3-4,7H,1-2H2
• InChIKey: GDNOSUAFGZBAOR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-bromothiophen-2-yl)-1,3-dioxolane
• IUPAC Traditional name: 2-(4-bromothiophen-2-yl)-1,3-dioxolane
• Synonyms: 2-(4-Bromothien-2-yl)-1,3-dioxolane

Database IDs

• CAS Number: 58267-85-9
• MDL Number: MFCD04117938
• PubChem SID: 162078830
• PubChem CID: 3857255

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.638034
• LogD (pH = 7.4): 2.638034
• Log P: 2.638034
• Molar Refractivity: 45.9499 cm^3
• Polarizability: 18.20087 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant