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| CAS No.: | 5203-14-5 |
|---|---|
| Name: | 4-N-BUTOXYBENZONITRILE |
| Molecular Structure: | |
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|
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| Formula: | C11H13NO |
| Molecular Weight: | 175.23 |
| Synonyms: | Benzonitrile,p-butoxy- (7CI,8CI);4-Butoxybenzonitrile;4-butoxybenzenecarbonitrile;4-N-Butoxybenzonitrile;p-Butoxybenzonitrile; |
| Density: | 1.01 g/cm3 |
| Boiling Point: | 295.6 °C at 760 mmHg |
| Flash Point: | 124.5 °C |
| Appearance: | white to light yellow crystal powder |
| Hazard Symbols: |
 Xn
|
| Risk Codes: | 21/22-36/37/38 |
| Safety: | 26-36 |
| PSA: | 33.02000 |
| LogP: | 2.73718 |
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Specification
The Benzonitrile, 4-butoxy-, with the CAS registry number 5203-14-5, is also known as p-Butoxybenzonitrile. It belongs to the product categories of Aromatic Nitriles; Anisoles, Alkyloxy Compounds & Phenylacetates; Nitriles; C10 to C27; Cyanides/Nitriles; Nitrogen Compounds. This chemical's molecular formula is C11H13NO and molecular weight is 175.23. What's more, its systematic name is 4-butoxybenzonitrile. It should be sealed and stored in cool and dry places and be protected from light.
Physical properties of Benzonitrile, 4-butoxy- are: (1)ACD/LogP: 3.46; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.46; (4)ACD/LogD (pH 7.4): 3.46; (5)ACD/BCF (pH 5.5): 252.89; (6)ACD/BCF (pH 7.4): 252.89; (7)ACD/KOC (pH 5.5): 1826.51; (8)ACD/KOC (pH 7.4): 1826.51; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 33.02 Å2; (13)Index of Refraction: 1.511; (14)Molar Refractivity: 51.57 cm3; (15)Molar Volume: 171.9 cm3; (16)Polarizability: 20.44×10-24 cm3; (17)Surface Tension: 39.7 dyne/cm; (18)Density: 1.01 g/cm3; (19)Flash Point: 124.5 °C; (20)Enthalpy of Vaporization: 53.53 kJ/mol; (21)Boiling Point: 295.6 °C at 760 mmHg; (22)Vapour Pressure: 0.00151 mmHg at 25°C.
When you are using this chemical, please be cautious about it as the following:
In case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice. When using it, you need wear suitable protective clothing.
You can still convert the following datas into molecular structure:
(1)Canonical SMILES: N#Cc1ccc(OCCCC)cc1
(2)InChI: InChI=1/C11H13NO/c1-2-3-8-13-11-6-4-10(9-12)5-7-11/h4-7H,2-3,8H2,1H3
(3)InChIKey: RRGQINKVTNAIBB-UHFFFAOYAR