2-bromo-1-(2-methoxyphenyl)ethan-1-one

• ChemBase ID: 89080
• Molecular Formular: C9H9BrO2
• Molecular Mass: 229.07056
• Monoisotopic Mass: 227.97859153
• SMILES: O=C(c1c(cccc1)OC)CBr
• Canonical SMILES: BrCC(=O)c1ccccc1OC
• InChI: InChI=1S/C9H9BrO2/c1-12-9-5-3-2-4-7(9)8(11)6-10/h2-5H,6H2,1H3
• InChIKey: GKNCPTLOPRDYMH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-1-(2-methoxyphenyl)ethan-1-one
• IUPAC Traditional name: 2-bromo-1-(2-methoxyphenyl)ethanone
• Synonyms: 2-Methoxyphenacyl bromide 98%; 2-Methoxyphenacyl bromide; 2-Bromo-2'-methoxyacetophenone; 2′-Methoxyphenacyl bromide; 2-Bromo-2′-methoxyacetophenone; 2-溴-2'-甲氧基苯乙酮; 邻甲氧基-2-溴苯乙酮; 2-溴-2′-甲氧基苯乙酮

Database IDs

• CAS Number: 31949-21-0
• EC Number: 250-870-2
• MDL Number: MFCD00000196
• Beilstein Number: 1938788
• PubChem SID: 24846423; 162075966
• PubChem CID: 123440

CALCULATED PROPERTIES

• Acid pKa: 15.034409
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.0960612
• LogD (pH = 7.4): 2.0960612
• Log P: 2.0960612
• Molar Refractivity: 50.6607 cm^3
• Polarizability: 19.336927 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 42-46°C; 43-45 °C(lit.); 43-45°C
• Boiling Point: 130 °C/1 mmHg(lit.); 130°C/1mm
• Flash Point: >110°C(230°F); 113 °C; 235.4 °F

Safety Information

• Storage Warning: Lachrymatory/Toxic/Keep Cold
• European Hazard Symbols: Corrosive (C)
• UN Number: 3261; UN3261
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2; III
• Risk Statements: 34
• Safety Statements: 22-26-36/37/39-45; 26-36/37/39-45
• TSCA Listed: 否
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H314; H314-H318
• GHS Precautionary statements: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A; P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 3261 8/PG 2
• Storage Temperature: 2-8°C

Product Information

• Purity: 98%
• Linear Formula: CH3OC6H4COCH2Br

DETAILS

Sigma Aldrich - 100854

Packaging
1, 5, 10 g in glass bottle