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ChemicalBook--->CAS DataBase List--->6136-68-1

6136-68-1

6136-68-1 Structure

6136-68-1 Structure
IdentificationMore
[Name]

3-ACETYLBENZONITRILE
[CAS]

6136-68-1
[Synonyms]

3-ACETYLBENZONITRILE
3'-CYANOACETOPHENONE
3-CYANOACETOPHENONE
M-ACETYLBENZONITRILE
M-CYANOACETOPHENONE
Benzonitrile, 3-acetyl-
3-Acetylbenzonitrile97%
3-acetylbenzonitrile,98%
1-Acetyl-3-cyanobenzene
1-Cyano-3-acetylbenzene
[EINECS(EC#)]

228-110-6
[Molecular Formula]

C9H7NO
[MDL Number]

MFCD00001806
[Molecular Weight]

145.16
[MOL File]

6136-68-1.mol
Chemical PropertiesBack Directory
[Appearance]

Pale yellowish-orange to brown powder
[Melting point ]

98-100 °C (lit.)
[Boiling point ]

120 °C (5 mmHg)
[density ]

1.1555 (rough estimate)
[refractive index ]

1.4500 (estimate)
[Fp ]

120°C/5mm
[storage temp. ]

Sealed in dry,Room Temperature
[solubility ]

4g/l
[form ]

Powder
[color ]

Pale yellow-orange to brown
[Water Solubility ]

Insoluble in water.
[Detection Methods]

HPLC,NMR
[BRN ]

2079629
[InChI]

InChI=1S/C9H7NO/c1-7(11)9-4-2-3-8(5-9)6-10/h2-5H,1H3
[InChIKey]

SBCFGFDAZCTSRH-UHFFFAOYSA-N
[SMILES]

C(#N)C1=CC=CC(C(C)=O)=C1
[CAS DataBase Reference]

6136-68-1(CAS DataBase Reference)
Questions And AnswerBack Directory
[Uses]

3-Acetylbenzonitrile has been used in the preparation of 3-(hydroxyacetyl)benzonitrile, and 3-(1-(3-(4-(pyridin-3-yl)pyrimidin-2-ylamino)-4-methylphenylimino)ethyl)benzonitrile.
Safety DataBack Directory
[Hazard Codes ]

Xn,Xi
[Risk Statements ]

R20/21/22:Harmful by inhalation, in contact with skin and if swallowed .
R36/37/38:Irritating to eyes, respiratory system and skin .
[Safety Statements ]

S26:In case of contact with eyes, rinse immediately with plenty of water and seek medical advice .
S37/39:Wear suitable gloves and eye/face protection .
[RIDADR ]

3439
[WGK Germany ]

3
[Hazard Note ]

Harmful/Irritant
[TSCA ]

T
[HazardClass ]

6.1
[PackingGroup ]

III
[HS Code ]

29269090
Raw materials And Preparation ProductsBack Directory
[Raw materials]

Hydrochloric acid-->Diethyl ether-->Sodium nitrite-->Acetic anhydride-->Sodium chloride-->Sodium bicarbonate-->Acetonitrile-->Trifluoroacetic acid-->ZINC-->Sodium dithionite-->Copper(I) Cyanide-->Allyl chloride-->Argon-->3-Bromobenzonitrile-->Dodecane-->COBALT(II) BROMIDE-->3-Nitroacetophenone
[Preparation Products]

(S)-3-(1-Aminoethyl)benzonitrile
Hazard InformationBack Directory
[Chemical Properties]

Pale yellowish-orange to brown powder
[Definition]

ChEBI: 3-Acetylbenzonitrile is an aromatic ketone.
[Reactions]

The reaction of 3-Acetylbenzonitrile and substituted benzaldehyde can be used for the synthesis of substituted 3-((E)-3-substituted phenylacryloyl)benzonitriles[1].
synthesis of substituted 3-((E)?3-substituted phenylacryloyl)benzonitriles
[Synthesis Reference(s)]

Tetrahedron Letters, 28, p. 2053, 1987 DOI: 10.1016/S0040-4039(00)96043-X
[References]

[1] D. KAMALAKKANNAN . Synthesis and assessment of substituent effect of some 3-((E)-3-substituted phenylacryloyl)benzonitriles[J]. Journal of Molecular Structure, 2022. DOI:10.1016/j.molstruc.2022.133218.
Spectrum DetailBack Directory
[Spectrum Detail]

3-ACETYLBENZONITRILE(6136-68-1)1HNMR
3-ACETYLBENZONITRILE(6136-68-1)IR
3-ACETYLBENZONITRILE(6136-68-1)FT-IR
3-ACETYLBENZONITRILE(6136-68-1)Raman
Well-known Reagent Company Product InformationBack Directory
[Acros Organics]

3-Acetylbenzonitrile, 97%(6136-68-1)
[Alfa Aesar]

3-Acetylbenzonitrile, 97+%(6136-68-1)
[Sigma Aldrich]

6136-68-1(sigmaaldrich)
[TCI AMERICA]

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