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CAS No.: | 119-53-9 |
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Name: | 2-Hydroxy-2-phenylacetophenone |
Molecular Structure: | |
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Formula: | C14H12O2 |
Molecular Weight: | 212.248 |
Synonyms: | (2R)-2-hydroxy-1,2-diphenyl-ethanone;Benzoylphenylcarbinol;Benzoin tincture;Bitter almond oil camphor;2-Hydroxy-1, 2-diphenylethanone;Acetophenone, 2-hydroxy-2-phenyl-;2-Hydroxy-2-phenylacetophenone;2-Hydroxy-1,2-diphenylethanone;Ethanone,2-hydroxy-1,2-diphenyl-;Phenyl-.alpha.-hydroxybenzyl ketone;(2S)-2-hydroxy-1,2-diphenyl-ethanone;Ketone, .alpha.-hydroxybenzyl phenyl;Anisoin;2-Hydroxy-1,2-diphenyl ethanone; |
EINECS: | 204-331-3 |
Density: | 1.18 g/cm3 |
Melting Point: | 134-138 °C(lit.) |
Boiling Point: | 342.999 °C at 760 mmHg |
Flash Point: | 154.813 °C |
Solubility: | Soluble in chlorine. Slightly soluble in water, ethanol and ether. |
Appearance: | light yellow powder or crystals with a camphor-like odour |
Hazard Symbols: |
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Risk Codes: | 20/21/22-36/37/38 |
Safety: | 24/25-36-26 |
PSA: | 37.30000 |
LogP: | 2.60290 |
Conditions | Yield |
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With triethylamine; 4,5-dimethylthiazole bound on chloromethylated polystyrene copolymer In ethanol for 12h; Ambient temperature; | 100% |
With thiazolium iodide Mechanism; Product distribution; different thiazolium salts; | 100% |
With 3,3'- (dodecane-1,12-diyl)bis(1-methyl-1H-benzo[d]imidazol-3-ium) dibromide; 1,8-diazabicyclo[5.4.0]undec-7-ene In water at 20℃; for 0.5h; | 100% |
Conditions | Yield |
---|---|
With titanium(III) chloride In acetone at 0℃; for 1h; | 100% |
Stage #1: benzil With sodium tetrahydroborate at 70℃; for 1.5h; Ball milling; neat (no solvent); Stage #2: With water regiospecific reaction; | 100% |
With hydrogen; palladium In methanol at 20℃; under 3800 Torr; for 46h; | 98% |
2-hydroxy-1,2,3-triphenyl-propan-1-one
A
phenyl benzyl ketone
B
2-hydroxy-2-phenylacetophenone
C
benzaldehyde
Conditions | Yield |
---|---|
With tetra-n-butylammonium cyanide In tetrahydrofuran for 1h; Heating; | A 100% B 38% C 6% |
α-(2-cyanoethyl)benzoin
A
4-oxo-4-phenylbutanenitrile
B
2-hydroxy-2-phenylacetophenone
C
benzaldehyde
Conditions | Yield |
---|---|
With tetra-n-butylammonium cyanide In tetrahydrofuran for 1h; Ambient temperature; | A 100% B 75% C 2% |
Conditions | Yield |
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With C7H7N2O4(1-)*NO3(1-)*Pb(2+); potassium tert-butylate In toluene at 20℃; for 12h; Catalytic behavior; Reagent/catalyst; Inert atmosphere; Schlenk technique; | 98.75% |
1,2-diphenyl-2-(trimethylsilyloxy)ethanone
2-hydroxy-2-phenylacetophenone
Conditions | Yield |
---|---|
With methanol; 1,3-disulfonic acid imidazolium hydrogen sulfate at 20℃; for 0.0833333h; Green chemistry; | 98% |
With bismuth(lll) trifluoromethanesulfonate In methanol at 20℃; for 0.0333333h; | 96% |
With aminosulfonic acid; water at 20℃; for 8h; | 92% |
With benzyltriphenylphosphonium tribromide In methanol at 20℃; for 0.05h; | 90% |
With K5 In acetonitrile at 20℃; for 0.5h; | 100 % Chromat. |
1,2-diphenyl-1,2-ethanediol
2-hydroxy-2-phenylacetophenone
Conditions | Yield |
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With Merrifield's resin-bound N-aminoimidazolium chlorochromate In dichloromethane for 24h; Heating; | 96% |
With 2,2,6,6-tetramethyl-piperidine-N-oxyl; tert.-butylnitrite; oxygen In 1,2-dichloro-ethane under 1500.15 Torr; for 12h; Autoclave; Heating; | 95% |
With tert.-butylnitrite; oxygen; 2,3-dicyano-5,6-dichloro-p-benzoquinone In 1,2-dichloro-ethane at 80℃; under 1500.15 Torr; for 15h; Autoclave; | 95% |
Conditions | Yield |
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With chloro-trimethyl-silane; water | A n/a B 95% |
2-hydroxy-2-phenylacetophenone
Conditions | Yield |
---|---|
With water; Dess-Martin periodane In dichloromethane at 5 - 20℃; for 0.333333h; | 94% |
With N,N'-dibromo-N,N'-(1,2-ethanediyl)bis(p-toluenesulfonamide) In tetrachloromethane at 20℃; for 2h; Product distribution; | 90% |
With 2,6-dicarboxypyridinium chlorochromate In acetonitrile at 20℃; for 0.366667h; | 90% |
Conditions | Yield |
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With oxone; sodium hydrogencarbonate; ruthenium trichloride In water; ethyl acetate; acetonitrile at 20℃; for 0.166667h; | 94% |
With oxone; sodium hydrogencarbonate; ruthenium trichloride In water; ethyl acetate; acetonitrile at 20℃; for 0.166667h; | 91% |
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The Benzoin is an organic compound with the formula C14H12O2. The IUPAC name of this chemical is 2-hydroxy-1,2-diphenylethanone. With the CAS registry number 119-53-9, it is also named as 1,2-Diphenyl-1-hydroxy-2-ethanone. The product's categories are Pharmaceutical Intermediates; Intermediates; Heterocyclic Compounds; Functional Materials; Photopolymerization Initiators; Highly Purified Reagents; Other Categories; Zone Refined Products. Besides, it is a light yellow powder or crystal with a camphor-like odour, which should be stored in a cool and well-ventilated place. The main uses of benzoin are as a precursor to benzil, which is a photoinitiator. The conversion proceeds by organic oxidation with, copper(II), nitric acid, or oxone. In one study, this reaction is carried out with atmospheric oxygen and basic alumina in dichloromethane.
Physical properties about Benzoin are: (1)ACD/LogP: 2.16; (2)ACD/LogD (pH 5.5): 2.159; (3)ACD/LogD (pH 7.4): 2.159; (4)ACD/BCF (pH 5.5): 25.739; (5)ACD/BCF (pH 7.4): 25.738; (6)ACD/KOC (pH 5.5): 355.89; (7)ACD/KOC (pH 7.4): 355.885; (8)#H bond acceptors: 2; (9)#H bond donors: 1; (10)#Freely Rotating Bonds: 4; (11)Polar Surface Area: 37.3 Å2; (12)Index of Refraction: 1.609; (13)Molar Refractivity: 62.306 cm3; (14)Molar Volume: 179.92 cm3; (15)Polarizability: 24.7×10-24cm3; (16)Surface Tension: 50.656 dyne/cm; (17)Density: 1.18 g/cm3; (18)Flash Point: 154.813 °C; (19)Enthalpy of Vaporization: 61.932 kJ/mol; (20)Boiling Point: 342.999 °C at 760 mmHg.
Preparation: this chemical can be prepared by diphenylethanedione. This reaction will need reagent Xanthomonas oryzae IAM 1657 and solvent H2O. The reaction time is 3 days with reaction temperature of 30 °C. The yield is about 86%.
Uses of Benzoin: it can be used to produce R-(-)-(E)-benzoin oxime at ambient temperature. It will need reagent NH2OH*HCl, pyridine with reaction time of 90 min. The yield is about 58%.
When you are using this chemical, please be cautious about it as the following:
It is harmful by inhalation, in contact with skin and if swallowed. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. Besides, this chemical is irritating to eyes, respiratory system and skin. When you are using it, wear suitable protective clothing and avoid contact with skin and eyes.
You can still convert the following datas into molecular structure:
(1)SMILES: c1ccc(cc1)C(C(=O)c2ccccc2)O
(2)InChI: InChI=1/C14H12O2/c15-13(11-7-3-1-4-8-11)14(16)12-9-5-2-6-10-12/h1-10,13,15H
(3)InChIKey: ISAOCJYIOMOJEB-UHFFFAOYAO
(4)Std. InChI: InChI=1S/C14H12O2/c15-13(11-7-3-1-4-8-11)14(16)12-9-5-2-6-10-12/h1-10,13,15H
(5)Std. InChIKey: ISAOCJYIOMOJEB-UHFFFAOYSA-N
The toxicity data is as follows:
Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
---|---|---|---|---|---|
mouse | LD50 | oral | > 3gm/kg (3000mg/kg) | BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) | Iyakuhin Kenkyu. Study of Medical Supplies. Vol. 15, Pg. 359, 1984. |
rabbit | LD50 | skin | 8870mg/kg (8870mg/kg) | Food and Cosmetics Toxicology. Vol. 11, Pg. 871, 1973. | |
rat | LD50 | oral | 10gm/kg (10000mg/kg) | Food and Cosmetics Toxicology. Vol. 11, Pg. 871, 1973. |