4'-Methoxyacetophenone

• Catalog Number: ACM100061
• Product Name: 4'-Methoxyacetophenone
• CAS: 100-06-1
• Category: Heterocyclic Organic Compound
• Description: Solid;colourless to pale yellow fused solid with a floral, powdery, vanillic, balsamic odour
• Synonyms: Epenone
• IUPAC Name: 1-(4-Methoxyphenyl)ethanone
• Molecular Weight: 150.17
• Molecular Formula: C9H10O2
• Canonical SMILES: CC(=O)C1=CC=C(C=C1)OC
• InChI: InChI=1S/C9H10O2/c1-7(10)8-3-5-9(11-2)6-4-8/h3-6H,1-2H3
• InChI Key: NTPLXRHDUXRPNE-UHFFFAOYSA-N
• Boiling Point: 152-154 °C/26 mmHg(lit.)
• Melting Point: 36-38 °C(lit.)
• Flash Point: >230 °F
• Density: 1.08 g/cm³
• Solubility: Insoluble in water
• Appearance: Solid
• Storage: Keep in dark place, sealed in dry, room temperature
• Color/Form: Crystalline solid;Colorless to pale-yellow fused solid;Yellowish-white crystals
• Complexity: 135
• Covalently-Bonded Unit Count: 1
• Decomposition: When heated to decomposition it emits acrid smoke and irritating fumes.
• EC Number: 202-815-9;922-271-2
• Exact Mass: 150.068079557
• Formal Charge: 0
• Hazard Statements: H302 : Harmful if swallowed.H315 : Causes skin irritation.
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Heavy Atom Count: 11
• LogP: 1.74 (LogP);1.74;log Kow = 1.74;1.74
• MDL Number: MFCD00008745
• Monoisotopic Mass: 150.068079557
• NSC Number: 209523;5601
• Odor: Floral, powdery, vanillic, balsamic odor
• Other Experimental: Henry's Law constant = 8.88X10-6 atm-cu m/mol at 25 °C (est);Hydroxyl radical reaction rate constant = 2.05X10-11 cu cm/molec-sec at 25 °C (est)
• Physical State: Crystals or crystalline powder
• pKa: pKa1 -4.81 (25 °, H₂SO₄ aq.)
• Precautionary Statements: P501 : Dispose of contents/ container to an approved waste disposal plant.P270 : Do not eat, drink or smoke when using this product.P264 : Wash skin thoroughly after handling.P280 : Wear protective gloves.P302 + P352 : IF ON SKIN: Wash with plenty of soap and water.P332 + P313 : If skin irritation occurs: Get medical advice/ attention.P362 : Take off contaminated clothing and wash before reuse.P301 + P312 + P330 : IF SWALLOWED: Call a POISON CENTER/doctor if you feel unwell. Rinse mouth.
• Refractive Index: 1.5470
• Rotatable Bond Count: 2
• Signal Word: Warning
• Stability: Stable under recommended storage conditions.
• Storage Conditions: Dark and dry place,Room Temperature
• Topological Polar Surface Area: 26.3 Ų
• UNII: 0IRH2BR587
• Vapor Pressure: 0.01 mmHg;6.44X10-3 mm Hg at 25 °C
• XLogP3: 1.7