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CAS No.: | 29147-88-4 |
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Name: | 4-N-HEPTYLOXYBENZONITRILE |
Article Data: | 6 |
Molecular Structure: | |
Formula: | C14H19NO |
Molecular Weight: | 217.311 |
Synonyms: | Benzonitrile,p-(heptyloxy)- (8CI);4-(heptyloxy)benzonitrile;4-(Heptyloxy)benzonitrile;benzonitrile, 4-(heptyloxy)-;4-heptyloxybenzenecarbonitrile;4-N-heptyloxybenzonitrile; |
Density: | 0.98 g/cm3 |
Melting Point: | 210-212°C |
Boiling Point: | 341.3 °C at 760 mmHg |
Flash Point: | 144.1 °C |
Hazard Symbols: | Xi |
Risk Codes: | R36/37/38 |
PSA: | 33.02000 |
LogP: | 3.90748 |
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The Benzonitrile,4-(heptyloxy)-, with the CAS registry number 29147-88-4, has the systematic name of 4-(heptyloxy)benzonitrile. It belongs to the following product categories: Aromatic Nitriles; Nitrile; Anisoles, Alkyloxy Compounds & Phenylacetates; Nitriles. And the molecular formula of the chemical is C14H19NO.
The characteristics of Benzonitrile,4-(heptyloxy)- are as followings: (1)ACD/LogP: 5.06; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 5.06; (4)ACD/LogD (pH 7.4): 5.06; (5)ACD/BCF (pH 5.5): 4115.35; (6)ACD/BCF (pH 7.4): 4115.35; (7)ACD/KOC (pH 5.5): 13451.98; (8)ACD/KOC (pH 7.4): 13451.98; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 7; (12)Polar Surface Area: 33.02 Å2; (13)Index of Refraction: 1.504; (14)Molar Refractivity: 65.47 cm3; (15)Molar Volume: 221 cm3; (16)Polarizability: 25.95×10-24cm3; (17)Surface Tension: 38.8 dyne/cm; (18)Density: 0.98 g/cm3; (19)Flash Point: 144.1 °C; (20)Enthalpy of Vaporization: 58.5 kJ/mol; (21)Boiling Point: 341.3 °C at 760 mmHg; (22)Vapour Pressure: 8.1E-05 mmHg at 25°C.
Uses of Benzonitrile,4-(heptyloxy)-: It can react with 1-bromo-heptane to produce 4-n-Heptyloxy-benzonitril. This reaction will need reagent K2CO3, and the menstruum cyclohexanone. The reaction time is 24 hours with heating, and the yield is about 73%.
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: N#Cc1ccc(OCCCCCCC)cc1
(2)InChI: InChI=1/C14H19NO/c1-2-3-4-5-6-11-16-14-9-7-13(12-15)8-10-14/h7-10H,2-6,11H2,1H3
(3)InChIKey: IVYYVHKDOAVYRW-UHFFFAOYAL