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1-Decanephosphonic acid

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Name

1-Decanephosphonic acid

EINECS 229-975-2
CAS No. 6874-60-8 Density 1.044 g/cm3
PSA 67.34000 LogP 3.30480
Solubility N/A Melting Point 100-101 °C
Formula C10H23O3P Boiling Point 355.8 °C at 760 mmHg
Molecular Weight 222.265 Flash Point 169 °C
Transport Information N/A Appearance N/A
Safety 26-36/37/39 Risk Codes 36/37/38
Molecular Structure Molecular Structure of 6874-60-8 (1-DECYLPHOSPHONIC ACID) Hazard Symbols R34:Causes burns.;
Synonyms

Phosphonic acid,decyl- (6CI,7CI,8CI,9CI);1-Decanephosphonic acid;Decanephosphonic acid;Decylphosphonic acid;NSC 407850;n-Decylphosphonic acid;

Article Data 11

1-Decanephosphonic acid Synthetic route

16165-68-7

diethyl 1-decylphosphonate

6874-60-8

1-decylphosphonic acid

Conditions
ConditionsYield
With water at 400℃; under 232523 Torr; for 0.0333333h; Supercritical conditions; Autoclave;98%
Stage #1: diethyl n-decylphosphonate With boron tribromide In hexane; toluene at 70℃; for 6h;
Stage #2: With methanol In hexane; toluene at 20℃;
82%
With hydrogenchloride Heating;
112-29-8

1-bromo dodecane

6874-60-8

1-decylphosphonic acid

Conditions
ConditionsYield
Stage #1: 1-bromo dodecane With potassium hydroxide semihydrate; phosphorus; cetyltrimethylammonim bromide In water; toluene at 85 - 90℃; for 6h; Inert atmosphere;
Stage #2: With nitric acid In water at 100 - 110℃; for 2h; pH=4; Inert atmosphere;
65%
Multi-step reaction with 2 steps
2: 6 N HCl / Heating
View Scheme
Multi-step reaction with 2 steps
1: hexane
2: concentrated aqueous HCl
View Scheme
4741-18-8

n-decylphosphonous acid

14332-09-3

hypophosphorous acid

6874-60-8

1-decylphosphonic acid

Conditions
ConditionsYield
With sodium hydroxide; potassium permanganate; sodium hydrogensulfite In water; acetone49%
36378-71-9

decyl-phosphonic acid dibutyl ester

6874-60-8

1-decylphosphonic acid

Conditions
ConditionsYield
With hydrogenchloride
872-05-9

1-Decene

6874-60-8

1-decylphosphonic acid

Conditions
ConditionsYield
With phosphonic Acid; dibenzoyl peroxide
6874-60-8

1-decylphosphonic acid

α-Na10[SiW9O34]

64-20-0

tetramethylammonium bromide

68-12-2, 33513-42-7

N,N-dimethyl-formamide

(tetramethylammonium)2,5Na3,5[SiW9O34(OPC10H21)2] dimethylformamide solvate

Conditions
ConditionsYield
With hydrogenchloride at 100℃;78%

K8[γ-SiW10O36]*12H2O

6874-60-8

1-decylphosphonic acid

64-20-0

tetramethylammonium bromide

γ-(tetramethylammonium)3K[SiW10O36(OPC10H21)2]

Conditions
ConditionsYield
With hydrogenchloride In acetonitrile Reflux;66%
6874-60-8

1-decylphosphonic acid

α-Na10[SiW9O34]

68-12-2, 33513-42-7

N,N-dimethyl-formamide

Na6[SiW9O34(OPC10H21)2] dimethylformamide solvate

Conditions
ConditionsYield
With hydrogenchloride at 100℃;30%
6874-60-8

1-decylphosphonic acid

14576-66-0

n-decylphosphonic acid dichloride

Conditions
ConditionsYield
With oxalyl dichloride; N,N-dimethyl-formamide In dichloromethane at 20℃; for 1h;
6874-60-8

1-decylphosphonic acid

1353567-51-7

ammonium 1-decylphosphonate

Conditions
ConditionsYield
With ammonia In water

1-Decanephosphonic acid Specification

The 1-Decanephosphonic acid, with the CAS registry number 6874-60-8, is also known as 1-Decanephosphonic acid. Its EINECS number is 229-975-2. This chemical's molecular formula is C10H23O3P and molecular weight is 222.26. What's more, its systematic name is Decylphosphonic acid.

Physical properties of 1-Decanephosphonic acid are: (1)ACD/LogP: 2.76; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.18; (4)ACD/LogD (pH 7.4): -0.8; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 3; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 9; (12)Polar Surface Area: 45.34 Å2; (13)Index of Refraction: 1.46; (14)Molar Refractivity: 58.32 cm3; (15)Molar Volume: 212.7 cm3; (16)Polarizability: 23.12×10-24 cm3; (17)Surface Tension: 40.1 dyne/cm; (18)Density: 1.044 g/cm3; (19)Flash Point: 169 °C; (20)Enthalpy of Vaporization: 66.02 kJ/mol; (21)Boiling Point: 355.8 °C at 760 mmHg; (22)Vapour Pressure: 5.07E-06 mmHg at 25 °C.

Preparation: this chemical can be prepared by decyl-phosphonic acid diethyl ester with heating. This reaction will need reagent 6 M HCl.

When you are using this chemical, please be cautious about it as the following:
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. When using it, you need wear suitable protective clothing, gloves and eye/face protection.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CCCCCCCCCCP(=O)(O)O
(2)InChI: InChI=1S/C10H23O3P/c1-2-3-4-5-6-7-8-9-10-14(11,12)13/h2-10H2,1H3,(H2,11,12,13)
(3)InChIKey: DZQISOJKASMITI-UHFFFAOYSA-N

The toxicity data is as follows:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LDLo intraperitoneal 500mg/kg (500mg/kg) BEHAVIORAL: ALTERED SLEEP TIME (INCLUDING CHANGE IN RIGHTING REFLEX) "Summary Tables of Biological Tests," National Research Council Chemical-Biological Coordination Center. Vol. 9, Pg. 131, 1957.

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