2-bromo-1-(2,5-dimethoxyphenyl)ethan-1-one

• ChemBase ID: 88750
• Molecular Formular: C10H11BrO3
• Molecular Mass: 259.09654
• Monoisotopic Mass: 257.98915621
• SMILES: O(c1cc(c(cc1)OC)C(=O)CBr)C
• Canonical SMILES: COc1ccc(c(c1)C(=O)CBr)OC
• InChI: InChI=1S/C10H11BrO3/c1-13-7-3-4-10(14-2)8(5-7)9(12)6-11/h3-5H,6H2,1-2H3
• InChIKey: RGQNFYVSEWDUEI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-1-(2,5-dimethoxyphenyl)ethan-1-one
• IUPAC Traditional name: 2-bromo-1-(2,5-dimethoxyphenyl)ethanone
• Synonyms: 2-Bromo-2',5'-dimethoxyacetophenone; 2-Bromo-1-(2,5-dimethoxyphenyl)ethan-1-one; 2,5-Dimethoxyphenacyl bromide; 2-Bromo-2′,5′-dimethoxyacetophenone; 2-Bromo-1-(2,5-dimethoxyphenyl)ethanone; 2-溴-2′,5′-二甲氧基苯乙酮

Database IDs

• CAS Number: 1204-21-3
• EC Number: 214-873-2
• MDL Number: MFCD00000198
• PubChem SID: 24846651; 162075659
• PubChem CID: 70997

CALCULATED PROPERTIES

• Acid pKa: 14.869868
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.9383899
• LogD (pH = 7.4): 1.9383899
• Log P: 1.9383899
• Molar Refractivity: 57.1239 cm^3
• Polarizability: 21.89926 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 83-85 °C(lit.); 83-85°C

Safety Information

• Storage Warning: Toxic/Lachrymatory
• European Hazard Symbols: Irritant (Xi)
• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-27-37/39
• GHS Pictograms: GHS07; GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335-H400
• GHS Precautionary statements: P261-P273-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• RID/ADR: UN 2811 6.1/PG 3

Product Information

• Purity: 97%; 98%
• Linear Formula: (CH3O)2C6H3COCH2Br

DETAILS

Sigma Aldrich - 104582

Packaging
5, 10 g in glass bottle