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CAS No.: | 4724-47-4 |
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Name: | N-octadecylphosphonic acid |
Article Data: | 10 |
Molecular Structure: | |
Formula: | C18H39O3P |
Molecular Weight: | 334.48 |
Synonyms: | Phosphonicacid, octadecyl- (6CI,7CI,8CI,9CI);1-Octadecanephosphonic acid;Octadecanephosphonic acid;Octadecylphosphonic acid;Stearylphosphonic acid;n-Octadecylphosphonic acid; |
EINECS: | 225-216-4 |
Density: | 0.969 g/cm3 |
Melting Point: | 99℃ |
Boiling Point: | 463.6 °C at 760 mmHg |
Flash Point: | 234.2 °C |
Solubility: | Insoluble in water. |
Appearance: | Crystalline solid |
Risk Codes: | R36; R37; R38 |
PSA: | 67.34000 |
LogP: | 6.42560 |
Conditions | Yield |
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Stage #1: 1-Bromooctadecane With phosphoric acid; N,O-Bis(trimethylsilyl)trifluoroacetamide at 120℃; Stage #2: With water In methanol at 20℃; for 2h; Further stages.; | 99% |
Stage #1: 1-Bromooctadecane With potassium hydroxide semihydrate; phosphorus; cetyltrimethylammonim bromide In water; toluene at 70℃; for 6h; Inert atmosphere; Stage #2: With nitric acid In water at 100 - 110℃; for 2h; pH=4; Inert atmosphere; | 20% |
Multi-step reaction with 2 steps 1: hexane 2: concentrated aqueous HCl View Scheme | |
Multi-step reaction with 2 steps 1.1: 150 °C / Inert atmosphere; Schlenk technique 2.1: trimethylsilyl bromide / dichloromethane 2.2: 3 h View Scheme | |
Multi-step reaction with 2 steps 1: sodium hydride / N,N-dimethyl-formamide 2: trimethylsilyl bromide View Scheme |
octadecylphosphonate de diethyle
n-octadecylphosphonic acid
Conditions | Yield |
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Stage #1: octadecylphosphonate de diethyle With trimethylsilyl bromide In dichloromethane Stage #2: With methanol for 3h; | 70% |
Multi-step reaction with 2 steps 1: CH2Cl2 / 2 h / 20 °C 2: MeOH / CH2Cl2 / 1 h View Scheme | |
Stage #1: octadecylphosphonate de diethyle With trimethylsilyl bromide Stage #2: In methanol |
octadecyl-phosphonic acid dibutyl ester
n-octadecylphosphonic acid
Conditions | Yield |
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With hydrogenchloride |
Conditions | Yield |
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With acetic acid |
O,O'-bis(trimethylsilyl)octadecylphosphonic acid
n-octadecylphosphonic acid
Conditions | Yield |
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With methanol In dichloromethane for 1h; |
Conditions | Yield |
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Multi-step reaction with 3 steps 1: 97 percent / (tBuO)2 / 6 h / 135 °C 2: CH2Cl2 / 2 h / 20 °C 3: MeOH / CH2Cl2 / 1 h View Scheme |
Conditions | Yield |
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Multi-step reaction with 3 steps 1: carbon tetrabromide; triphenylphosphine / dichloromethane 2: sodium hydride / N,N-dimethyl-formamide 3: trimethylsilyl bromide View Scheme |
Conditions | Yield |
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In ethanol; water aq. soln. of CuCl2 added dropwise to soln. of acid in H2O/EtOH (3/1, v/v) (1:1 molar ratio), mixt. stirred overnight at 70°C; filtered off, washed (H2O, EtOH), dried at room temp.; | 94.2% |
n-octadecylphosphonic acid
Fe(octadecylphosphonate)(H2O)
Conditions | Yield |
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With NH2CONH2 In ethanol; water under N2 atm. using Schlenk techniques; mixt. of FeSO4*7H2O, octadecylphosphonic acid, NH2CONH2 placed in ampoule purged with N2 prior addition of degassed EtOH/H2O; ampoule sealed off under vac.; heated at 80°C for a few ds; cooled; powder collected; washed (H2O); final pH of filtrate was around 7.1; elem. anal.; | 90% |
Conditions | Yield |
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Stage #1: n-octadecylphosphonic acid With phosphorus pentachloride; trichlorophosphate at 120℃; for 2h; Stage #2: salicylic alcohol With pyridine; dmap In tetrahydrofuran at 20℃; for 48h; Further stages.; | 23% |
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The CAS register number of N-octadecylphosphonic acid is 4724-47-4. It also can be called as 1-Octadecanephosphonic acid and the IUPAC name about this chemical is octadecylphosphonic acid. The molecular formula about this chemical is C18H39O3P and the molecular weight is 334.47. It belongs to the following product category which includes API intermediates. This chemical is stable under normal temperature and pressure. It is stable and incompatible with strong oxidizing agents. If you want to store it, you should keep the container tightly sealed in dry, cool places.
Physical properties about N-octadecylphosphonic acid are: (1)ACD/LogP: 7.01; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 4.07; (4)ACD/LogD (pH 7.4): 3.45; (5)ACD/BCF (pH 5.5): 143.54; (6)ACD/BCF (pH 7.4): 34.79; (7)ACD/KOC (pH 5.5): 177.39; (8)ACD/KOC (pH 7.4): 42.99; (9)#H bond acceptors: 3; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 17; (12)Polar Surface Area: 45.34 Å2; (13)Index of Refraction: 1.465; (14)Molar Refractivity: 95.38 cm3; (15)Molar Volume: 344.8 cm3; (16)Polarizability: 37.81x10-24cm3; (17)Surface Tension: 37.5 dyne/cm; (18)Density: 0.969 g/cm3; (19)Flash Point: 234.2 °C; (20)Enthalpy of Vaporization: 79.43 kJ/mol; (21)Boiling Point: 463.6 °C at 760 mmHg; (22)Vapour Pressure: 7.02E-10 mmHg at 25 °C.
Preparation: this chemical can be prepared by 1-bromo-octadecane. This reaction will need reagent of H3PO4, BSTFA, H2O and solvent of methanol. This reaction needs two steps. The reaction time is 2 hours with reaction temperature of 120 °C and 20 °C. The yield is about 99%.
You can still convert the following datas into molecular structure:
(1)SMILES: O=P(O)(O)CCCCCCCCCCCCCCCCCC
(2)InChI: InChI=1/C18H39O3P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22(19,20)21/h2-18H2,1H3,(H2,19,20,21)
(3)InChIKey: FTMKAMVLFVRZQX-UHFFFAOYAI
(4)Std. InChI: InChI=1S/C18H39O3P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22(19,20)21/h2-18H2,1H3,(H2,19,20,21)
(5)Std. InChIKey: FTMKAMVLFVRZQX-UHFFFAOYSA-N