n-Butyrophenone
n-Butyrophenone
CAS: 495-40-9
Molecular Formula: C10H12O
n-Butyrophenone - Names and Identifiers
| Name | n-Butyrophenone |
| Synonyms | Butyrophenone Butyrylbenzene n-Butyrophenone N-BUTANOPHENONE 1-phenyl-1-butanon 1-phenylbutan-1-one 1-Phenylbutan-1-one 1-PHENYL-1-BUTANONE 1-phenyl-butan-1-one Propyl phenyl ketone 1-Butanone,1-phenyl- Phenyl n-propyl ketone |
| CAS | 495-40-9 |
| EINECS | 207-799-7 |
| InChI | InChI=1/C10H12O/c1-2-6-10(11)9-7-4-3-5-8-9/h3-5,7-8H,2,6H2,1H3 |
n-Butyrophenone - Physico-chemical Properties
| Molecular Formula | C10H12O |
| Molar Mass | 148.2 |
| Density | 1.021g/mLat 25°C(lit.) |
| Melting Point | 11-13°C(lit.) |
| Boling Point | 228-230°C(lit.) |
| Flash Point | 192°F |
| Water Solubility | Insoluble in water. |
| Solubility | Chloroform (Slightly), Methanol (Slightly) |
| Vapor Presure | 0.0732mmHg at 25°C |
| Appearance | Liquid |
| Specific Gravity | 0.988 |
| Color | Clear colorless to yellow |
| BRN | 508305 |
| Storage Condition | Store below +30°C. |
| Stability | Stable. Combustible. Incompatible with strong oxidizing agents. |
| Refractive Index | n20/D 1.520(lit.) |
| Physical and Chemical Properties | Colorless or light yellow liquid. Melting Point 11-13 ℃, boiling point 218-221 ℃(228-229 ℃),110 ℃(1.33kPa), relative density 0.988(20/20 ℃), refractive index 1.5203, flash point 88 ℃. With alcohol, ether miscible, soluble in acetone, insoluble in water. |
n-Butyrophenone - Risk and Safety
| Hazard Symbols | Xi - Irritant |
| Risk Codes | R41 - Risk of serious damage to eyes R43 - May cause sensitization by skin contact |
| Safety Description | S26 - In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. S36/37/39 - Wear suitable protective clothing, gloves and eye/face protection. S24/25 - Avoid contact with skin and eyes. S23 - Do not breathe vapour. |
| WGK Germany | 3 |
| TSCA | Yes |
| HS Code | 29143900 |
n-Butyrophenone - Reference Information
| NIST chemical information | Information provided by: webbook.nist.gov (external link) |
| EPA chemical information | Information provided by: ofmpub.epa.gov (external link) |
| overview | benbutanone is a colorless or light yellow liquid with a molecular weight of 148.20, a melting point of 11 ℃, a boiling point of 227~233 ℃, 116 ℃(2133.15Pa), a relative density of 0.99215, a refractive index of 1.52018, and a flash point of 88 ℃. Soluble in ethanol and ether, insoluble in petroleum ether, insoluble in water. It can be reduced to n-butyl benzene by zinc mercuric acid and hydrochloric acid, oxidized to benzoic acid by chromic acid, and reacted with ammonium sulfide to generate γ-phenylbutanamide. Phenabidone, also known as 1-phenyl-1-butanone, is mainly used as a solvent and raw material in organic synthesis, and can also be used in the pharmaceutical industry and dye preparation. Phenbutanone substances exist in a variety of Chinese medicinal materials, such as rhubarb, there have been related reports of different origins, different varieties of rhubarb in the determination of the content of benbutanone and other components. |
| Synthetic route | Phenbutanone is obtained by the reaction of butyryl chloride and benzene. Under stirring, butyyl chloride is added dropwise to the mixture of benzene and anhydrous aluminum trichloride, the temperature is kept for 3-4h and then cooled to below 40 ℃, the reactants are stratified in the mixture of ice water and hydrochloric acid, the benzene layer is washed with water, 5% sodium hydroxide solution and water, washed to neutral, dried, recovered benzene, and finally fractionated, collected 182.5-184.5 ℃ fraction is the finished product, the specific reaction equation is as follows: |
| storage conditions | stay away from high temperatures, sparks and flames, and stay away from fire sources. Store in a tightly sealed container. Store in a cool, dry, well-ventilated area away from incompatible substances. |
| first aid measures | ingestion: contact a doctor or poison center to drink water. Eyes: Rinse with flowing water (15min) and seek medical attention. Skin: Take off contaminated clothes and rinse with water and soap. Inhalation: transfer to fresh air, rest, keep warm; If breathing becomes shallow, give oxygen inhalation and seek medical treatment. |
| fire measures | fire extinguishing: foam extinguisher. Fire and explosion hazards: vapor/gas is heavier than air. Toxic fumes from fires. Personal protection: safety glasses. |
| leak emergency treatment | leak treatment and disposal: remove the fire source and absorb it with dry medium. In case of safety, plugging. (2016-03-25) |
| calculated chemical data | 1. calculated reference value for hydrophobic parameters (XlogP):2.5 2. number of hydrogen bond donors: 03. number of hydrogen bond acceptors: 14. number of rotatable chemical bonds: 35. number of tautomers: 26. topological molecular polar surface area (TPSA):17.17. number of heavy atoms: 118. surface charge: 09. complexity: 12310. number of isotope atoms: 011. number of atomic stereocenters: 012. number of uncertain atomic stereocenters: 013. number of chemical bond stereocenters: 014. number of uncertain chemical bond stereocenters: 015. number of covalent bond units: 1 |
| uses | used in solvents, organic synthesis, pharmaceutical industry, dye preparation, etc. Organic synthesis intermediates. |
| Production method | It is obtained by the reaction of butyryl chloride and benzene. Under stirring, butyyl chloride is added dropwise to the mixture of benzene and anhydrous aluminum trichloride, the temperature is kept for 3-4h and then cooled to below 40 ℃, the reactants are stratified in the mixture of ice water and hydrochloric acid, the benzene layer is washed with water, 5% sodium hydroxide solution and water, washed to neutral, dried, recovered benzene, finally fractionated, and collected 182.5-184.5 ℃ fractions as the finished product. |
Last Update：2024-04-09 20:48:19
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