1,3-dibromo(2-13C)propan-2-one

• ChemBase ID: 166946
• Molecular Formular: C3H4Br2O
• Molecular Mass: 216.86391484
• Monoisotopic Mass: 214.86624359
• SMILES: C([13C](=O)CBr)Br
• Canonical SMILES: BrC[13C](=O)CBr
• InChI: InChI=1S/C3H4Br2O/c4-1-3(6)2-5/h1-2H2/i3+1
• InChIKey: LQQKDSXCDXHLLF-LBPDFUHNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dibromo(2-^1^3C)propan-2-one
• IUPAC Traditional name: 1,3-dibromo(2-^1^3C)propan-2-one
• Synonyms: 1,3-Dibromo-2-propanone-13C; Bis(bromomethyl) Ketone-13C; NSC 249810-13C; 1,3-Dibromoacetone-2-13C

Database IDs

• CAS Number: 1190006-20-2
• PubChem SID: 162261079
• PubChem CID: 45038955

CALCULATED PROPERTIES

• Acid pKa: 16.58229
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.551958
• LogD (pH = 7.4): 1.551958
• Log P: 1.551958
• Molar Refractivity: 31.6682 cm^3
• Polarizability: 12.459155 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Acetone; Chloroform; Dichloromethane; Methanol
• Apperance: Light Brown Oil