1,3-dibromopropan-2-one

• ChemBase ID: 78028
• Molecular Formular: C3H4Br2O
• Molecular Mass: 215.87126
• Monoisotopic Mass: 213.86288875
• SMILES: O=C(CBr)CBr
• Canonical SMILES: BrCC(=O)CBr
• InChI: InChI=1S/C3H4Br2O/c4-1-3(6)2-5/h1-2H2
• InChIKey: LQQKDSXCDXHLLF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dibromopropan-2-one
• IUPAC Traditional name: 2-propanone, 1,3-dibromo-
• Synonyms: 1,3-DIBROMO ACETONE (SYM.); 1,3-Dibromo-2-propanone; Bis(bromomethyl) Ketone; NSC 249810; 1,3-Dibromoacetone, Technical Grade; 1,3-Dibromopropan-2-one, tech; 1,3-Dibromoacetone; 1,3-二溴丙酮

Database IDs

• CAS Number: 816-39-7
• EC Number: 212-430-8
• MDL Number: MFCD00013540
• Beilstein Number: 1740389
• PubChem SID: 162042863
• PubChem CID: 69952

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
• Boiling Point: 95°C; 97-98°C/21mm
• Flash Point: 102°C(216°F)
• Density: 2.12
• Refractive Index: 1.5490

Safety Information

• Storage Warning: Irritant; Moisture Sensitive
• European Hazard Symbols: Corrosive (C)
• UN Number: UN1760
• Hazard Class: 8
• Packing Group: II
• Risk Statements: 34-43
• Safety Statements: 26-36/37/39-45
• TSCA Listed: 是
• GHS Pictograms: GHS05; GHS07
• GHS Hazard statements: H314-H318-H317
• GHS Precautionary statements: P280-P303+P361+P353-P305+P351+P338-P310

Product Information

• Purity: tech. 75%