5-(bromomethylidene)-4,4-dimethyl-1,3-dioxolan-2-one

• ChemBase ID: 76745
• Molecular Formular: C6H7BrO3
• Molecular Mass: 207.02198
• Monoisotopic Mass: 205.95785608
• SMILES: O1C(=O)OC(/C/1=C\Br)(C)C
• Canonical SMILES: Br/C=C\1/OC(=O)OC1(C)C
• InChI: InChI=1S/C6H7BrO3/c1-6(2)4(3-7)9-5(8)10-6/h3H,1-2H3
• InChIKey: SLWVGAOIRONSFA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(bromomethylidene)-4,4-dimethyl-1,3-dioxolan-2-one
• IUPAC Traditional name: 5-(bromomethylidene)-4,4-dimethyl-1,3-dioxolan-2-one
• Synonyms: (5Z)-5-(Bromomethylene)-4,4-dimethyl-1,3-dioxolan-2-one

Database IDs

• MDL Number: MFCD02752909
• PubChem SID: 162041648
• PubChem CID: 2061006

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.7695775
• LogD (pH = 7.4): 1.7695775
• Log P: 1.7695775
• Molar Refractivity: 38.5067 cm^3
• Polarizability: 15.293531 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant