2-bromo-1-(2,4-dimethoxyphenyl)ethan-1-one

• ChemBase ID: 85515
• Molecular Formular: C10H11BrO3
• Molecular Mass: 259.09654
• Monoisotopic Mass: 257.98915621
• SMILES: O=C(c1c(cc(cc1)OC)OC)CBr
• Canonical SMILES: BrCC(=O)c1ccc(cc1OC)OC
• InChI: InChI=1S/C10H11BrO3/c1-13-7-3-4-8(9(12)6-11)10(5-7)14-2/h3-5H,6H2,1-2H3
• InChIKey: PKVBZABQCCQHLD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-1-(2,4-dimethoxyphenyl)ethan-1-one
• IUPAC Traditional name: 2-bromo-1-(2,4-dimethoxyphenyl)ethanone
• Synonyms: 2-Bromo-2′,4′-dimethoxyacetophenone; 2,4-Dimethoxyphenacyl bromide; 2-Bromo-2',4'-dimethoxyacetophenone; 2-Bromo-1-(2,4-dimethoxyphenyl)ethan-1-one; 2-Bromo-2',4'-dimethoxyacetophenone; 2,4-Dimethoxyphenacyl bromide; 2-溴-2′,4′-二甲氧基苯乙酮; 2-溴-2',4'-二甲氧基苯乙酮

Database IDs

• CAS Number: 60965-26-6
• EC Number: 262-542-6
• MDL Number: MFCD00000197
• PubChem SID: 162072631; 24851919
• PubChem CID: 98683

CALCULATED PROPERTIES

• Acid pKa: 15.217636
• 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: 21.899532 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 102-104 °C(lit.); 102-104°C; 102-105°C

Safety Information

• Storage Warning: Corrosive/Lachrymatory/Light Sensitive
• European Hazard Symbols: Corrosive (C); Irritant (Xi)
• UN Number: UN3261
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: III
• Risk Statements: 34; 36/37/38
• Safety Statements: 26-27-37/39; 26-36/37/39-45
• TSCA Listed: 否
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H314-H318; H315-H319-H335
• GHS Precautionary statements: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A; P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 90%; 96%; 98%
• Grade: technical grade
• Linear Formula: (CH3O)2C6H3COCH2Br

DETAILS

Sigma Aldrich - 199486

Packaging
1 g in glass bottle
250 mg in glass bottle