hexabromopropan-2-one

• ChemBase ID: 141671
• Molecular Formular: C3Br6O
• Molecular Mass: 531.4555
• Monoisotopic Mass: 525.50493662
• SMILES: C(=O)(C(Br)(Br)Br)C(Br)(Br)Br
• Canonical SMILES: O=C(C(Br)(Br)Br)C(Br)(Br)Br
• InChI: InChI=1S/C3Br6O/c4-2(5,6)1(10)3(7,8)9
• InChIKey: IHAWQAMKUMLDIT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: hexabromopropan-2-one
• IUPAC Traditional name: hexabromopropan-2-one
• Synonyms: 1,1,1,3,3,3-Hexabromoacetone; 1,1,1,3,3,3-六溴丙酮

Database IDs

• CAS Number: 23162-64-3
• MDL Number: MFCD11656171
• PubChem SID: 162235905
• PubChem CID: 13782678

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.5132937
• LogD (pH = 7.4): 4.5132937
• Log P: 4.5132937
• Molar Refractivity: 64.075 cm^3
• Polarizability: 25.476051 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 108-111 °C

Safety Information

• European Hazard Symbols: Nature polluting (N); Harmful (Xn)
• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 22-51/53
• Safety Statements: 24/25-61
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• RID/ADR: UN 2811 6.1/PG 3

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C3Br6O

DETAILS

Sigma Aldrich - 702404

Packaging
5, 25 g in glass bottle