1-bromopropan-2-one

• ChemBase ID: 126249
• Molecular Formular: C3H5BrO
• Molecular Mass: 136.9752
• Monoisotopic Mass: 135.95237678
• SMILES: BrCC(=O)C
• Canonical SMILES: CC(=O)CBr
• InChI: InChI=1S/C3H5BrO/c1-3(5)2-4/h2H2,1H3
• InChIKey: VQFAIAKCILWQPZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromopropan-2-one
• IUPAC Traditional name: bromoacetone
• Synonyms: Bromoacetone; 1-Bromo-2-propanone; α-Bromoacetone; Acetonyl bromide; Acetyl methyl bromide; Bromomethyl methyl ketone; Monobromoacetone; Martonite; BA; UN 1569; Bromoacetone; 1-Bromopropan-2-one

Database IDs

• CAS Number: 598-31-2
• MDL Number: MFCD00039188
• PubChem SID: 162220588
• PubChem CID: 11715
• CHEBI ID: 51845
• CHEMBL: 1085947
• Chemspider ID: 11223
• Wikipedia Title: Bromoacetone

CALCULATED PROPERTIES

• Acid pKa: 17.795174
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.8291189
• LogD (pH = 7.4): 0.8291189
• Log P: 0.8291189
• Molar Refractivity: 23.9315 cm^3
• Polarizability: 9.292307 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Colorless lachrymator
• Melting Point: -36.5°C
• Boiling Point: 137°C
• Flash Point: 51.1 °C
• Density: 1.634 g/cm3
• Vapor Pressure: 1.1 kPa (20 °C)

Safety Information

• RTECS: UC0525000

Product Information

• Purity: 95+%