Deoxybenzoin
Deoxybenzoin
CAS: 451-40-1
Molecular Formula: C14H12O
Deoxybenzoin - Names and Identifiers
| Name | Deoxybenzoin |
| Synonyms | Deoxybenzoin Desoxybenzoine DIPHENYLETHYLKETONE Benzyl phenyl ketone 2-Phenylacetophenone 1,2-diphenylethanone 2-Phenyl Acetophenone alpha'-diphenylaceton Ethanone 1,2-diphenyl 1,2-Diphenylethan-1-one alpha-Phenylacetophenone Phenylmethyl phenyl ketone Benzyl phenyl ketone, Deoxybenzoin ValdecoxibDeoxyBenzoin(BenzylPhenylKetone) Valdecoxib Deoxy Benzoin ( Benzyl Phenyl Ketone Or |
| CAS | 451-40-1 |
| EINECS | 207-193-2 |
| InChI | InChI=1/C14H12O/c15-14(13-9-5-2-6-10-13)11-12-7-3-1-4-8-12/h1-10H,11H2 |
| InChIKey | OTKCEEWUXHVZQI-UHFFFAOYSA-N |
Deoxybenzoin - Physico-chemical Properties
| Molecular Formula | C14H12O |
| Molar Mass | 196.24 |
| Density | 1,2 g/cm3 |
| Melting Point | 54-55 °C (lit.) |
| Boling Point | 320 °C (lit.) |
| Flash Point | >230°F |
| Water Solubility | Soluble in water (partly), methanol, alcohols, and ketones. |
| Solubility | Soluble in water (partly), methanol, alcohols, and ketones. |
| Vapor Presure | 0.000313mmHg at 25°C |
| Appearance | Bright yellow crystalline flakes |
| Color | White to off-white |
| BRN | 1072876 |
| Storage Condition | 2-8°C |
| Sensitive | Sensitive to heat |
| Refractive Index | 1.5920 (estimate) |
| MDL | MFCD00003081 |
| Physical and Chemical Properties | Yellowish patchy crystal. Melting point 53-60 °c. Soluble in alcohol, ketone, ether, slightly soluble in hot water. Boiling point 320 °c. |
Deoxybenzoin - Risk and Safety
| Safety Description | S22 - Do not breathe dust. S24/25 - Avoid contact with skin and eyes. |
| WGK Germany | 3 |
| RTECS | AM9662500 |
| FLUKA BRAND F CODES | 8-10 |
| TSCA | Yes |
| HS Code | 29143900 |
| Toxicity | LD50 ivn-mus: 320 mg/kg CSLNX* NX#03836 |
Deoxybenzoin - Reference Information
| NIST chemical information | Information provided by: webbook.nist.gov (external link) |
| EPA chemical information | Information provided by: ofmpub.epa.gov (external link) |
| uses | diacetophenone compounds are an important class of medicine, essence and fragrance intermediates. in recent years, they are mainly used in the synthesis of antipyretic, analgesic and anti-inflammatory drugs and estrogen drugs (Estrog en Pharmaceutical Ag ents). Estrogen mainly plays an endocrine regulatory role in the reproductive system of vertebrates, but it also has a very important effect on many non-reproductive system organs, such as bone, liver, cardiovascular system, central nervous system and so on. The main diseases related to estrogen are: breast cancer, uterine cancer, colon cancer, Alzheimer's disease, red fever, and some diseases of menopausal women (such as osteoporosis). The latest research shows that several types of heterocyclic compounds synthesized from diacetophenone compounds are active against cancer cells. These heterocyclic compounds are mainly: isoflavones (Isoflav onoid), pyrrole rings (Azo le), imidazole rings (Imi- dazole), thiazole rings (Thia zole), isoxazole rings (Isox a-zole), pyrazole rings (Pyrazole), of which pyrazole rings have the best effect. The intermediate of tamoxifen. |
| Production method | Reaction of phenylacetic acid and phosphorus trichloride to make phenylacetyl chloride, and then react with benzene in the presence of anhydrous aluminum trichloride. The reaction product evaporates excess benzene under reduced pressure, continues distillation under reduced pressure, and collects the fraction at 160 ℃(0.67kPa), which is diacetophenone. |
Last Update：2024-04-09 21:54:55
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