CAS No.6874-60-8,1-DECYLPHOSPHONIC ACID Suppliers,MSDS download

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Basic Information

Molecular Structure:
CAS No.:	6874-60-8
Name:	1-DECYLPHOSPHONIC ACID
Article Data:	11

Formula:	C₁₀H₂₃O₃P
Molecular Weight:	222.265
Synonyms:	Phosphonic acid,decyl- (6CI,7CI,8CI,9CI);1-Decanephosphonic acid;Decanephosphonic acid;Decylphosphonic acid;NSC 407850;n-Decylphosphonic acid;
EINECS:	229-975-2
Density:	1.044 g/cm³
Melting Point:	100-101 °C
Boiling Point:	355.8 °C at 760 mmHg
Flash Point:	169 °C
Hazard Symbols:	R34:Causes burns.;
Risk Codes:	36/37/38
Safety:	26-36/37/39
PSA:	67.34000
LogP:	3.30480

Synthetic route

: 16165-68-7
diethyl 1-decylphosphonate

: 6874-60-8
1-decylphosphonic acid

Conditions

Conditions	Yield
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

Conditions	Yield
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

Conditions	Yield
With sodium hydroxide; potassium permanganate; sodium hydrogensulfite In water; acetone	49%

: 36378-71-9
decyl-phosphonic acid dibutyl ester

: 6874-60-8
1-decylphosphonic acid

Conditions

Conditions	Yield
With hydrogenchloride

: 872-05-9
1-Decene

: 6874-60-8
1-decylphosphonic acid

Conditions

Conditions	Yield
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

Conditions	Yield
With hydrogenchloride at 100℃;	78%

...Expand

: K8[γ-SiW10O36]*12H2O

: 6874-60-8
1-decylphosphonic acid

: 64-20-0
tetramethylammonium bromide

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

Conditions

Conditions	Yield
With hydrogenchloride In acetonitrile Reflux;	66%

...Expand

: 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

Conditions	Yield
With hydrogenchloride at 100℃;	30%

...Expand

: 6874-60-8
1-decylphosphonic acid

: 14576-66-0
n-decylphosphonic acid dichloride

Conditions

Conditions	Yield
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

Conditions	Yield
With ammonia In water

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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.