| Identification | More | [Name]
4-Acetylbenzoic acid | [CAS]
586-89-0 | [Synonyms]
4'-ACETOPHENONECARBOXYLIC ACID
4-ACETYLBENZOIC ACID
4-CARBOXYACETOPHENONE
ACETOPHENONE-4-CARBOXYLIC ACID
IBUPROFEN IMP U
RARECHEM AL BO 0065
Benzoic acid, 4-acetyl-
4-Acetylbenzoic acid
Aectophenone-4-carboxylic acid
Aectophenone-4-carboxylic acid
4-Acetylbenzoic acid, 98+%
4-(1-Oxoethyl)benzoic acid
p-Carboxyacetophenone | [EINECS(EC#)]
209-588-5 | [Molecular Formula]
C9H8O3 | [MDL Number]
MFCD00002561 | [Molecular Weight]
164.16 | [MOL File]
586-89-0.mol |
| Chemical Properties | Back Directory | [Appearance]
White to light yellow crystal powder | [Melting point ]
208-210 °C(lit.)
| [Boiling point ]
251.61°C (rough estimate) | [density ]
1.2132 (rough estimate) | [refractive index ]
1.5380 (estimate) | [storage temp. ]
Sealed in dry,Room Temperature | [solubility ]
DMSO (Slightly), Methanol (Slightly) | [form ]
Crystals or Crystalline Powder | [pka]
pK1: 3.70 (25°C) | [color ]
White | [Water Solubility ]
soluble | [Detection Methods]
T,NMR | [BRN ]
2207355 | [InChI]
InChI=1S/C9H8O3/c1-6(10)7-2-4-8(5-3-7)9(11)12/h2-5H,1H3,(H,11,12) | [InChIKey]
QBHDSQZASIBAAI-UHFFFAOYSA-N | [SMILES]
C(O)(=O)C1=CC=C(C(C)=O)C=C1 | [CAS DataBase Reference]
586-89-0(CAS DataBase Reference) | [NIST Chemistry Reference]
4-Acetylbenzoic acid(586-89-0) |
| Questions And Answer | Back Directory | [Preparation]
(1) Oxidation: Add p-methylacetophenone, water, and anhydrous zinc chloride to a reaction vessel, stir evenly, and slowly heat to 35-40℃. Divide potassium permanganate into five equal parts, adding one part every 15-20 minutes. Control the reaction temperature at 48-55℃ during the addition. After the addition is complete, control the reaction temperature at 40-45℃ and keep it warm for 1.5 hours. Then cool it down to 17-22℃, centrifuge, and dry to obtain crude 4-acetylbenzoic acid. (2) Mix the prepared crude product with anhydrous acetic acid, heat under reflux for 0.5-1.5 hours, filter while hot, centrifuge, and dry to obtain 4-acetylbenzoic acid. | [Uses]
4-Acetylbenzoic Acid is an intermediate used to prepare Curcumin Analogs with anti-oxidant activities. It is also used in the synthesis of quinuclidine benzamides as agonists of α7 nicotinic acetylcholine receptors. |
| Safety Data | Back Directory | [Symbol(GHS) ]
GHS07 | [Signal word ]
Warning | [Hazard statements ]
H335-H315-H319 | [Precautionary statements ]
P280g-P305+P351+P338-P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313 | [Hazard Codes ]
Xi | [Risk Statements ]
R36/37/38:Irritating to eyes, respiratory system and skin .
R37/38:Irritating to respiratory system and skin .
R36:Irritating to the eyes. | [Safety Statements ]
S37/39:Wear suitable gloves and eye/face protection .
S26:In case of contact with eyes, rinse immediately with plenty of water and seek medical advice .
S36:Wear suitable protective clothing . | [WGK Germany ]
3
| [HS Code ]
29183000 | [Storage Class]
11 - Combustible Solids |
| Hazard Information | Back Directory | [Chemical Properties]
White to light yellow crystal powder | [Synthesis Reference(s)]
Synthesis, p. 715, 1974 DOI: 10.1055/s-1974-23412 | [Purification Methods]
4-AcDissolve the acid in 5% aqueous NaOH, extract it with Et2O, and acidify the aqueous solution. Collect the precipitate, and recrystallise it from boiling H2O (100 parts) using decolorising charcoal [Pearson et al. J Org Chem 24 504 1959, Pearson et al. J Chem Soc 265 1957, Detweiler & Amstutz J Am Chem Soc 72 2882 1950, Bordwell & Cooper J Am Chem Soc 74 1058 1952]. [Beilstein 10 IV 2769.] |
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