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alpha-Benzoin oxime

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Name

alpha-Benzoin oxime

EINECS 207-127-2
CAS No. 441-38-3 Density 1.13 g/cm3
PSA 52.82000 LogP 2.59850
Solubility ethanol: 0.1 g/mL, clear Melting Point 153-155 °C(lit.)
Formula C14H13NO2 Boiling Point 417.8 °C at 760 mmHg
Molecular Weight 227.263 Flash Point 270.4 °C
Transport Information N/A Appearance white crystalline powder
Safety 22-24/25 Risk Codes N/A
Molecular Structure Molecular Structure of 441-38-3 (ALPHA-BENZOIN OXIME) Hazard Symbols N/A
Synonyms

Benzoin,oxime (6CI,7CI,8CI);2-Hydroxy-1,2-diphenylethanoneoxime;NSC 659;dl-Benzoin anti-oxime;

Article Data 13

alpha-Benzoin oxime Consensus Reports

Reported in EPA TSCA Inventory.

alpha-Benzoin oxime Specification

The alpha-Benzoin oxime is an organic compound with the formula C14H13NO2. The IUPAC name of this chemical is (2E)-2-hydroxyimino-1,2-diphenylethanol. With the CAS registry number 441-38-3, it is also named as (E)-2-Hydroxy-1,2-diphenylethanone oxime. The product's categories are Aromatic Hydrazides; Hydrazines; Hydrazones and Oximes. Besides, it should be stored in a closed and dark place. It has been used for inspection and determination of copper, molybdenum and tungsten, and is also used as chelating agent in extraction of tantalum, vanadium, tungsten.

Physical properties about alpha-Benzoin oxime are: (1)ACD/LogP: 2.82; (2)ACD/LogD (pH 5.5): 2.82; (3)ACD/LogD (pH 7.4): 2.82; (4)ACD/BCF (pH 5.5): 82.08; (5)ACD/BCF (pH 7.4): 82.04; (6)ACD/KOC (pH 5.5): 816.27; (7)ACD/KOC (pH 7.4): 815.87; (8)#H bond acceptors: 3; (9)#H bond donors: 2; (10)#Freely Rotating Bonds: 5; (11)Polar Surface Area: 30.82 Å2; (12)Index of Refraction: 1.58; (13)Molar Refractivity: 66.72 cm3; (14)Molar Volume: 200.2 cm3; (15)Polarizability: 26.45×10-24cm3; (16)Surface Tension: 44.2 dyne/cm; (17)Density: 1.13 g/cm3; (18)Flash Point: 270.4 °C; (19)Enthalpy of Vaporization: 70.77 kJ/mol; (20)Boiling Point: 417.8 °C at 760 mmHg; (21)Vapour Pressure: 9.98E-08 mmHg at 25°C.

Preparation: this chemical can be prepared by (R)-Benzoin. This reaction will need reagent NH2OH*HCl and solvent ethanol, H2O. The yield is about 100%.

You can still convert the following datas into molecular structure:
(1)SMILES: OC(C(=N\O)\c1ccccc1)c2ccccc2
(2)InChI: InChI=1/C14H13NO2/c16-14(12-9-5-2-6-10-12)13(15-17)11-7-3-1-4-8-11/h1-10,14,16-17H/b15-13+
(3)InChIKey: WAKHLWOJMHVUJC-FYWRMAATB
(4)Std. InChI: InChI=1S/C14H13NO2/c16-14(12-9-5-2-6-10-12)13(15-17)11-7-3-1-4-8-11/h1-10,14,16-17H/b15-13+
(5)Std. InChIKey: WAKHLWOJMHVUJC-FYWRMAATSA-N

The toxicity data is as follows:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intraperitoneal 150mg/kg (150mg/kg)   National Technical Information Service. Vol. AD691-490,
rat LD oral > 500mg/kg (500mg/kg)   National Academy of Sciences, National Research Council, Chemical-Biological Coordination Center, Review. Vol. 5, Pg. 9, 1953.

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