2-bromo-1-phenylpropan-1-one

• ChemBase ID: 69979
• Molecular Formular: C9H9BrO
• Molecular Mass: 213.07116
• Monoisotopic Mass: 211.98367691
• SMILES: C(=O)(C(C)Br)c1ccccc1
• Canonical SMILES: CC(C(=O)c1ccccc1)Br
• InChI: InChI=1S/C9H9BrO/c1-7(10)9(11)8-5-3-2-4-6-8/h2-7H,1H3
• InChIKey: WPDWOCRJBPXJFM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-1-phenylpropan-1-one
• IUPAC Traditional name: 1-propanone, 2-bromo-1-phenyl-
• Synonyms: α-Bromopropiophenone; 2-Bromopropiophenone; 2-Bromo-1-phenyl-1-propanone; 1-Benzoyl-1-bromoethane; 1-Bromoethyl Phenyl Ketone; dl-α-Bromopropiophenone; NSC 89689; α-Bromopropiophenone; alpha-Methylphenacyl bromide; 2-bromo-1-phenylpropan-1-one; 2-Bromopropiophenone; α-BROMOPROPIOPHENONE; α-溴苯丙酮; 2-溴苯丙酮

Database IDs

• CAS Number: 2114-00-3
• EC Number: 218-307-5
• MDL Number: MFCD00000145
• Beilstein Number: 508550
• PubChem SID: 24892032; 24870747; 24850991; 162035704
• PubChem CID: 16452

CALCULATED PROPERTIES

• Acid pKa: 15.927364
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.8224967
• LogD (pH = 7.4): 2.8224967
• Log P: 2.8224967
• Molar Refractivity: 48.6914 cm^3
• Polarizability: 18.58847 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Ethyl Acetate
• Apperance: Pale Yellow Oil
• Boiling Point: 245-250 °C(lit.); 245-250°C
• Flash Point: >110°C(230°F); 113 °C; 235.4 °F
• Density: 1.4 g/mL at 25 °C(lit.); 1.417
• Refractive Index: 1.5720; n20/D 1.571; n20/D 1.571(lit.)
• Hydrophobicity(logP): 2.363

Safety Information

• Storage Condition: Amber Vial, -20°C Freezer, Under inert atmosphere
• Storage Warning: IRRITANT
• RTECS: UG8400000
• European Hazard Symbols: Toxic (T); Irritant (Xi)
• UN Number: 2810; UN2927
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 2; II
• Risk Statements: 23-34; 36/37/38
• Safety Statements: 26-36/37/39; 26-36/37/39-45
• TSCA Listed: false; 是
• GHS Pictograms: GHS05; GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335; H331-H314-H318
• GHS Precautionary statements: P261-P305 + P351 + P338; P280-P305+P351+P338-P309-P310
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 2810 6.1/PG 2
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥90% (GC); 90%; 95%; 95+%; 96%; 97%
• Grade: technical; technical grade
• Linear Formula: C6H5COCHBrCH3

DETAILS

MP Biomedicals - 05204813

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 471607

Packaging
5, 25, 100 mL in glass bottle

Sigma Aldrich - B79684

Packaging
25 g in glass bottle

REFERENCES

• Reagent for the protection of carboxylic esters as their ɑ-methylphenacyl esters, which can be cleaved photochemically: J. Org. Chem., 38, 3771 (1973).
• For a review of photoremovable protecting groups in organic synthesis, see: Synthesis, 1 (1980).