2-bromo-1,3-diphenylpropane-1,3-dione

• ChemBase ID: 109912
• Molecular Formular: C15H11BrO2
• Molecular Mass: 303.15064
• Monoisotopic Mass: 301.99424159
• SMILES: BrC(C(=O)c1ccccc1)C(=O)c1ccccc1
• Canonical SMILES: BrC(C(=O)c1ccccc1)C(=O)c1ccccc1
• InChI: InChI=1S/C15H11BrO2/c16-13(14(17)11-7-3-1-4-8-11)15(18)12-9-5-2-6-10-12/h1-10,13H
• InChIKey: BYAJHZYXPBREEK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-1,3-diphenylpropane-1,3-dione
• IUPAC Traditional name: 2-bromo-1,3-diphenylpropane-1,3-dione
• Synonyms: 2-BROMODIBENZOYLMETHANE; 2-Bromo-1,3-diphenyl-propane-1,3-dione; α-Bromodibenzoylmethane; Dibenzoylmethylbromide; 2-Bromo-1,3-diphenylpropane-1,3-dione; α-溴二苯甲酰甲烷; 二苯甲酰基甲基溴; 2-溴-1,3-二苯基丙烷-1,3-二酮

Database IDs

• CAS Number: 728-84-7
• MDL Number: MFCD00020687
• PubChem SID: 162095743; 24885564
• PubChem CID: 12890

CALCULATED PROPERTIES

• Acid pKa: 8.154684
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.0013294
• LogD (pH = 7.4): 3.9319756
• Log P: 4.0022893
• Molar Refractivity: 73.9947 cm^3
• Polarizability: 28.190079 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 88 - 90°C; 89-93 °C
• Hydrophobicity(logP): 3.29

Safety Information

• RTECS: TZ1925000
• European Hazard Symbols: Nature polluting (N); Harmful (Xn)
• UN Number: 3077
• German water hazard class: 3
• Hazard Class: 9
• Packing Group: 3
• Risk Statements: 22-36/37/38-50
• Safety Statements: 26-61
• GHS Pictograms: GHS06; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H315-H319-H335-H400
• GHS Precautionary statements: P261-P273-P301 + P310-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves
• RID/ADR: UN 3077 9/PG 3

Product Information

• Purity: 95%; 97%
• Empirical Formula (Hill Notation): C15H11BrO2

DETAILS

MP Biomedicals - 05213000

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 680443

Packaging
1, 10 g in glass bottle