Basic information
- Name:
Benzenepropanenitrile,4-fluoro-beta-oxo-
- Superlist Name:
- 4-Fluorobenzoylacetonitrile
- CAS No.:
4640-67-9
- Molecular Structure:
- Formula:
- C9H6FNO
- Molecular Weight:
- 163.15
- Synonyms:
- Acetonitrile,(p-fluorobenzoyl)- (7CI,8CI);3-(4-Fluorophenyl)-3-oxopropanenitrile;3-(4-Fluorophenyl)-3-oxopropionitrile;3-Oxo-3-(4-fluorophenyl)propanenitrile;p-Fluorobenzoylacetonitrile;
- Density:
- 1.207 g/cm3
- Melting Point:
- 84-88 °C
- Boiling Point:
- 311.9 °C at 760 mmHg
- Flash Point:
- 142.4 °C
- Hazard Symbols:
Xn, 
Xi- Risk Codes:
- 36/37/38-22
- Safety Description:
- 26-36/37/39 Details
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Specification
The Benzenepropanenitrile,4-fluoro-beta-oxo-, with the CAS registry number 4640-67-9, is also known as 4-Fluorophenacyl cyanide. It belongs to the product category of Halide. This chemical's molecular formula is C9H6FNO and molecular weight is 163.15. Its IUPAC name is called 3-(4-fluorophenyl)-3-oxopropanenitrile.
Physical properties of Benzenepropanenitrile,4-fluoro-beta-oxo-: (1)ACD/LogP: 1.03; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.02; (4)ACD/LogD (pH 7.4): 0.84; (5)ACD/BCF (pH 5.5): 3.52; (6)ACD/BCF (pH 7.4): 2.31; (7)ACD/KOC (pH 5.5): 85.44; (8)ACD/KOC (pH 7.4): 56.15; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Index of Refraction: 1.516; (13)Molar Refractivity: 40.82 cm3; (14)Molar Volume: 135 cm3; (15)Surface Tension: 43.9 dyne/cm; (16)Density: 1.207 g/cm3; (17)Flash Point: 142.4 °C; (18)Enthalpy of Vaporization: 55.29 kJ/mol; (19)Boiling Point: 311.9 °C at 760 mmHg; (20)Vapour Pressure: 0.000547 mmHg at 25°C.
When you are using this chemical, please be cautious about it as the following:
This chemical may cause damage to health and may cause inflammation to the skin or other mucous membranes. It is harmful if swallowed. In addition, it is irritating to eyes, respiratory system and skin. In case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice. Whenever you will contact it, please wear suitable protective clothing, gloves and eye/face protection.
You can still convert the following datas into molecular structure:
(1)Canonical SMILES: C1=CC(=CC=C1C(=O)CC#N)F
(2)InChI: InChI=1S/C9H6FNO/c10-8-3-1-7(2-4-8)9(12)5-6-11/h1-4H,5H2
(3)InChIKey: LOJBBLDAJBJVBZ-UHFFFAOYSA-N
