Diphenylacetonitrile

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Diphenylacetonitrile

Product Name: Diphenylacetonitrile
CAS No.: 86-29-3
Chemical Name: Diphenylacetonitrile
Synonyms: DIPAN;DPAN;dibenzylcyanide;-Cyanodiphenylmethane;Acetonitrile, diphenyl-;alpha-Cyanodiphenylmethane;Benzeneacetonitrile, α-phenyl-;alpha-phenylbenzeneacetonitrile;usafkf-13;USAF kf-13
CBNumber: CB2782757
Molecular Formula: C14H11N
Formula Weight: 193.25
MOL File: 86-29-3.mol

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Diphenylacetonitrile Property

Melting point:: 71-73 °C (lit.)
Boiling point:: 181 °C/12 mmHg (lit.)
Density: 1.1061 (rough estimate)
vapor pressure: 21.3 hPa (190 °C)
refractive index: 1.5850 (estimate)
Flash point:: 120 °C
storage temp.: Store below +30°C.
solubility: INSOLUBLE
form: Crystalline Powder
color: White to creamy or faint yellow
Water Solubility: INSOLUBLE
Merck: 14,3316
BRN: 1911160
Exposure limits: NIOSH: IDLH 25 mg/m3
InChIKey: NEBPTMCRLHKPOB-UHFFFAOYSA-N
LogP: 2.795-3.197 at 25℃
CAS DataBase Reference: 86-29-3(CAS DataBase Reference)
NIST Chemistry Reference: Benzeneacetonitrile, «alpha»-phenyl-(86-29-3)
EPA Substance Registry System: Diphenylacetonitrile (86-29-3)

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Safety

Hazard Codes: Xi
Risk Statements: 36/37/38
Safety Statements: 26-36-37/39
WGK Germany: 2
RTECS: AL9800000
TSCA: Yes
HS Code: 29269095
Toxicity: LD50 orally in Rabbit: 3500 mg/kg

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Hazard and Precautionary Statements (GHS)

Symbol(GHS)

Signal word

Warning

Hazard statements

H303May be harmfulif swallowed

H315Causes skin irritation

H319Causes serious eye irritation

H335May cause respiratory irritation

Precautionary statements

P261Avoid breathing dust/fume/gas/mist/vapours/spray.

P264Wash hands thoroughly after handling.

P264Wash skin thouroughly after handling.

P280Wear protective gloves/protective clothing/eye protection/face protection.

P304+P340IF INHALED: Remove victim to fresh air and Keep at rest in a position comfortable for breathing.

P305+P351+P338IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continuerinsing.

P405Store locked up.

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N-Bromosuccinimide Price

Sigma-Aldrich

Product number: 8.03259
Product name: Diphenylacetonitrile
Purity: for synthesis
Packaging: 100g
Price: $11.5
Updated: 2024/03/01

Sigma-Aldrich

Product number: 112127
Product name: Diphenylacetonitrile
Purity: 98%
Packaging: 500g
Price: $24.8
Updated: 2024/03/01

Sigma-Aldrich

Product number: 112127
Product name: Diphenylacetonitrile
Purity: 98%
Packaging: 100g
Price: $44.6
Updated: 2024/03/01

TCI Chemical

Product number: D0261
Product name: Diphenylacetonitrile
Purity: >99.0%(GC)
Packaging: 25g
Price: $23
Updated: 2024/03/01

TCI Chemical

Product number: D0261
Product name: Diphenylacetonitrile
Purity: >99.0%(GC)
Packaging: 500g
Price: $139
Updated: 2024/03/01

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Diphenylacetonitrile Chemical Properties,Usage,Production

Chemical Properties

Diphenylacetonitrile is a white to creamy or faint yellow crystalline powder, Soluble in ethanol, ether. It is obtained by bromination and condensation of phenylacetonitrile. Diphenylacetonitrile is mainly used as an intermediate to manufacture API which deals in treatment of respiratory stimulant. It is used to manufacture APIs like stomach amine, Aminepentamide Sulphate, Diphenoxylate, Diphenylacetaldehyde, Doxapram, Loperamide, Methadone.

Uses

Mathadone (M225865) impurity. Used in synthesis of methadone, antispasmodics and other pharmaceuticals.
Diphenylacetonitrile is used to synthesize isocyanate, which is further prepared into UV paint, PU paint, transparent elastomer and adhesive, etc. In addition, it is also used in polyamide and epoxy resin industries.

Preparation

Diphenylacetonitrile can be prepared in good yield by the dehydration of the amide of diphenyl acetic acid with phosphorous oxychloride. Diphenylacetonitrile undergoes anhydrous condensation with ethyl-4-bromo-butyrate. This is followed by its hydrolysis in alkaline medium that is used in the quantitative determination of 3-cyano-3,3-diphenylpropionic acid.

Preparation

In a 100 mL, nitrogen-flushed pear flask was added indium(III) bromide (2.0 mmol, 10 mol %) in CH2Cl2 (40 mL) to give a white suspension. To this at room temperature was added trimethylsilyl cyanide (40 mmol, 2.0 equiv.), followed by dropwise addition of alcohol (20 mmol, 1.0 equiv.) to give a moderate exothermic reaction. The mixture slowly turned clear, and TLC showed mostly the desire product. Saturated NaHCO3 was added and the mixture was concentrated in vacuo to remove the volatiles. The residue was partitioned between saturated NaHCO3 and ethyl acetate, and the aqueous layer was extracted one more time with ethyl acetate. Combined organic layers were dried over MgSO4, filtered and concentrated. The crude product was purified by flash column chromatography on silica gel (5% ethyl acetate/hexanes) to give the desired Diphenylacetonitrile.

Reactions

Methadone is synthesised by alkylation of diphenylacetonitrile using 2-dimethylaminopropylchloride in the presence of sodamide.
Dextromoramide is synthesised by alkylation of diphenylacetonitrile using 1-morpholinyl-2- chloropropane in the presence of sodamide.
Diphenylacetonitrile in the presence of sodium amide is alkylated with 1-ethyl-3-chlorpyrrolidine, giving (1-ethyl-3-pyrrolidinyl) diphenylacetonitrile.
Isopropamide, is synthesized by alkylating diphenylacetonitrile with di-isopropylaminoethylchloride in the presence of sodium amide, and the subsequent hydrolysis of the nitrile group of the resulting compound to an amide group.

Synthesis Reference(s)

The Journal of Organic Chemistry, 35, p. 3253, 1970 DOI: 10.1021/jo00835a016

General Description

Diphenylacetonitrile can be prepared in good yield by the dehydration of the amide of diphenyl acetic acid with phosphorous oxychloride.

Safety Profile

Poison by ingestion, intraperitoneal, and intravenous routes. Moderately toxic by subcutaneous route. Questionable carcinogen with experimental carcinogenic and tumorigenic data. When heated to decomposition it emits toxic fumes of NOx, and CN-. See also NITRILES.

Synthesis

Add the 250mL ethyl acetate in 500mL glass there-necked flask, open and stir, add the 150g phenylcarbinol, add sodium methylate 80g, 70 ℃ of stirring reactions 2 hours are down to room temperature, add benzyl cyanide 120ml.Be heated to 110 ℃, distillation reaction 10h.Reaction naturally cools to room temperature after finishing, and adds the extraction of 200ml ethyl acetate and 200ml water, tells lower aqueous layer.The upper strata ethyl acetate layer adds water, and washing once adds anhydrous sodium sulfate drying.Concentrating under reduced pressure is removed ethyl acetate.Then in oily matter, add a small amount of dehydrated alcohol crystallisation by cooling, the crystallized product oven dry.Yield 90%, purity 99.0% (GC).

Purification Methods

Crystallise the nitrile from EtOH or pet ether (b 90-100o). [Beilstein 9 H 674, 9 IV 2505.]

Diphenylacetonitrile Preparation Products And Raw materials

Raw materials

Benzeneacetonitrile

Preparation Products

4-BROMO-2,2-DIPHENYLBUTYRONITRILE Diphenoxylate Doxapram DIPHENYLACETALDEHYDE Loperamide Methadone hydrochloride AMINOPENTAMIDE SULFATE (200 MG) 3,3-Diphenyltetrahydrofuran-2-ylidene(dimethyl)ammonium bromide

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View Lastest Price from Diphenylacetonitrile manufacturers

WUHAN FORTUNA CHEMICAL CO., LTD

Product: Diphenylacetonitrile 86-29-3
Price: US $0.00/Kg/Drum
Min. Order: 25KG
Purity: 99%min
Supply Ability: 20tons/month
Release date: 2021-06-07

Dorne Chemical Technology co. LTD

Product: Diphenylacetonitrile 86-29-3
Price: US $1.00/g
Min. Order: 1g
Purity: 99%
Supply Ability: 1000kg
Release date: 2024-03-26

Hebei Zhuanglai Chemical Trading Co.,Ltd

Product: Diphenylacetonitrile 86-29-3
Price: US $85.00-35.00/kg
Min. Order: 1kg
Purity: 99%
Supply Ability: 20ton
Release date: 2024-05-21

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