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| CAS No.: | 42872-30-0 |
|---|---|
| Name: | 2-(3-Benzoylphenyl)propionitrile |
| Molecular Structure: | |
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| Formula: | C16H13NO |
| Molecular Weight: | 235.285 |
| Synonyms: | 2-(m-Benzoylphenyl)propionitrile; |
| EINECS: | 255-982-5 |
| Density: | 1.115 g/cm3 |
| Melting Point: | 47-53 °C(lit.) |
| Boiling Point: | 400.8 °C at 760 mmHg |
| Flash Point: | 196.2 °C |
| Hazard Symbols: |
 Xn
|
| Risk Codes: | 22-36/37/38 |
| Safety: | 26-36 |
| PSA: | 40.86000 |
| LogP: | 3.54468 |
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Specification
The Benzeneacetonitrile,3-benzoyl-a-methyl-, with the CAS registry number 42872-30-0, has the product categories including Aromatic Propionic Acids; Aromatic Benzophenones & Derivatives (substituted); C10 to C27; Cyanides/Nitriles; Nitrogen Compounds.
The physical properties of this chemical are as follows: (1)ACD/LogP: 2.76; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.76; (4)ACD/LogD (pH 7.4): 2.76; (5)ACD/BCF (pH 5.5): 73.48; (6)ACD/BCF (pH 7.4): 73.48; (7)ACD/KOC (pH 5.5): 754.05; (8)ACD/KOC (pH 7.4): 754.05; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 40.86; (13)Index of Refraction: 1.579; (14)Molar Refractivity: 70.14 cm3; (15)Molar Volume: 211 cm3; (16)Polarizability: 27.8 ×10-24 cm3; (17)Surface Tension: 46.2 dyne/cm; (18)Density: 1.115 g/cm3; (19)Flash Point: 196.2 °C; (20)Enthalpy of Vaporization: 65.18 kJ/mol; (21)Boiling Point: 400.8 °C at 760 mmHg; (22)Vapour Pressure: 1.24E-06 mmHg at 25°C; (23)Exact Mass: 235.099714; (24)MonoIsotopic Mass: 235.099714; (25)Topological Polar Surface Area: 40.9; (26)Heavy Atom Count: 18; (27)Complexity: 334.
When you are dealing with this chemical, you should be much more cautious. For being a kind of harmful chemical, it is irritating to eyes, respiratory system and skin and may cause damage to health. Then if swallowed, it will be dangerous. Therefore, you should wear suitable protective clothing and gloves and if in case of accident or if you feel unwell, seek medical advice immediately (show the label where possible).
In addition, you could convert the following datas into the molecular structure:
(1)IUPAC Name: 2-(3-benzoylphenyl)propanenitrile
(2)Canonical SMILES: CC(C#N)C1=CC=CC(=C1)C(=O)C2=CC=CC=C2
(3)InChI: InChI=1S/C16H13NO/c1-12(11-17)14-8-5-9-15(10-14)16(18)13-6-3-2-4-7-13/h2-10,12H,1H3
(4)InChIKey: RGYOCHMZSLUCNP-UHFFFAOYSA-N
Below are the toxicity information of this chemical:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| mouse | LD50 | oral | 483mg/kg (483mg/kg) | Oyo Yakuri. Pharmacometrics. Vol. 11, Pg. 661, 1976. |