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6136-68-1

Basic Information
CAS No.: 6136-68-1
Name: 3-ACETYLBENZONITRILE
Article Data: 36
Molecular Structure:
Molecular Structure of 6136-68-1 (3-ACETYLBENZONITRILE)
Formula: C9H7NO
Molecular Weight: 145.161
Synonyms: Benzonitrile,m-acetyl- (6CI,7CI,8CI);1-(3-Cyanophenyl)ethanone;3-Acetylbenzonitrile;3'-Cyanoacetophenone;NSC 210360;m-Acetylbenzonitrile;m-Cyanoacetophenone;
EINECS: 228-110-6
Density: 1.11 g/cm3
Melting Point: 98-100 °C(lit.)
Boiling Point: 267.3 °C at 760 mmHg
Flash Point: 115.5 °C
Solubility: 4420 mg/L at 25 °C in water
Appearance: pale yellowish-orange to brown powder
Hazard Symbols: IrritantXi,HarmfulXn
Risk Codes: 20/21/22-36/37/38
Safety: 26-37/39
Transport Information: UN 3439
PSA: 40.86000
LogP: 1.76088
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Specification

The Benzonitrile, 3-acetyl-, with the CAS registry number 6136-68-1, is pale yellowish-orange to brown powder. Its molecular formula is C9H7NO and its IUPAC name is 3-acetylbenzonitrile. Moreover, this chemical should be kept cool and dry. Additionally, its product categories are Boron, Nitrile, Thio,& TM-Cpds; Carbonyl Compounds; Aromatic Nitriles.

Other characteristics of the Benzonitrile, 3-acetyl- can be summarised as followings: (1)ACD/LogP: 1.16; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.16; (4)ACD/LogD (pH 7.4): 1.16; (5)ACD/BCF (pH 5.5): 4.48; (6)ACD/BCF (pH 7.4): 4.48; (7)ACD/KOC (pH 5.5): 101.87; (8)ACD/KOC (pH 7.4): 101.87; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 40.86 Å2; (13)Index of Refraction: 1.539; (14)Molar Refractivity: 40.69 cm3; (15)Molar Volume: 129.8 cm3; (16)Polarizability: 16.13×10-24cm3; (17)Surface Tension: 45 dyne/cm; (18)Density: 1.11 g/cm3; (19)Flash Point: 115.5 °C; (20)Enthalpy of Vaporization: 50.53 kJ/mol; (21)Boiling Point: 267.3 °C at 760 mmHg; (22)Vapour Pressure: 0.00821 mmHg at 25°C.

Production method of the Benzonitrile, 3-acetyl-: It could be obtained by the reactants of ethanol and 3-bromoacetyl-benzonitrile. This reaction needs the reagents of NaI, KOAc. The yield is 3 %. In addition, this reaction should be taken for 6 hours by heating.

ethanol and 3-bromoacetyl-benzonitrileacetic acid 2-(3-cyano-phenyl)-2-oxo-ethyl ester and Benzonitrile, 3-acetyl-3-diethoxyacetyl-benzonitrile

Uses of the Benzonitrile, 3-acetyl-: It could react with ethane-1,2-diol to obtain the 3-(2-methyl-[1,3]dioxolan-2-yl)-benzonitrile. This reaction needs the reagent of p-TsOH*H2O, and the solvent of benzene. In addition, the reaction time is 5 hours.

the Benzonitrile, 3-acetyl- could react with ethane-1,2-diol to obtain the 3-(2-methyl-[1,3]dioxolan-2-yl)-benzonitrile

When you are using this chemical, please be cautious about it as the following: This chemical is irritating / harmful to eyes, respiratory system and skin. You should wear suitable protective clothing if you use it. In case of contacting with eyes, rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure:
1.SMILES: N#Cc1cc(C(=O)C)ccc1
2.InChI: InChI=1/C9H7NO/c1-7(11)9-4-2-3-8(5-9)6-10/h2-5H,1H3
3.InChIKey: SBCFGFDAZCTSRH-UHFFFAOYAN