CAS No.25154-52-3,Nonylphenol Suppliers

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Basic Information

Molecular Structure:
CAS No.:	25154-52-3
Name:	Nonylphenol

Formula:	C₁₅H₂₄O
Molecular Weight:	220.35
Synonyms:	2,6-Dimethyl-4-heptylphenol, (O and P);Monononylphenol;Nonanal-methyl anthranilate;Nonylphenol;
EINECS:	246-672-0
Density:	0.929 g/cm3
Melting Point:	-8oC
Boiling Point:	320.1oC at 760 mmHg
Flash Point:	156.2oC
Solubility:	6 mg l-1
Appearance:	colorless or light yellow liquid
PSA:	20.23000
LogP:	4.39710

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History

Nonylphenol, and a related compound tert-octylphenol, were first detected as an air pollutant in New York City and New Jersey, probably due to its evaporation from the Hudson river and other smaller rivers in the region that routinely receive municipal wastewaters. Nonylphenol and nonyphenol ethoxylates have been banned in the European Union as a hazard to human and environmental safety. The total production in Europe 1997 was 73,500 tonnes. The demand for nonylphenol is very much governed by the use of nonylphenolethoxylate, which at least in Europe can be expected to decrease.

Specification

The Nonylphenol is an organic compound of the wider family of alkylphenols. The IUPAC name of this chemical is 4-(4,6-dimethylheptan-2-yl)phenol. With the CAS registry number 25154-52-3, it is also named as Nonanal-methyl anthranilate. The classification code is skin / eye irritant and the other registry numbers are 1300-16-9 and 256459-00-4. Additionally, Nonylphenol is light yellow viscous liquid which is insoluble in water, slightly soluble in petroleum ether, acetone, carbon tetrachloride, ethanol and chloroform. It is difficult to ignite when burns. And contact with metals may evolve flammable hydrogen gas. Furthermore, it is moderately toxic if swallowed and severely irritating to skin and eyes.

The other characteristics of Nonylphenol can be summarized as:
(1)ACD/LogP: 5.83; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 5.82; (4)ACD/LogD (pH 7.4): 5.82; (5)ACD/BCF (pH 5.5): 15737.38; (6)ACD/BCF (pH 7.4): 15711.67; (7)ACD/KOC (pH 5.5): 35135.75; (8)ACD/KOC (pH 7.4): 35078.35; (9)#H bond acceptors: 1; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 7; (12)Index of Refraction: 1.502; (13)Molar Refractivity: 70.03 cm³; (14)Molar Volume: 236.9 cm³; (15)Polarizability: 27.76×10^-24 cm³; (16)Surface Tension: 33.9 dyne/cm; (17)Enthalpy of Vaporization: 58.41 kJ/mol; (18)Vapour Pressure: 0.000173 mmHg at 25°C; (19)Rotatable Bond Count: 5; (20)Tautomer Count: 2; (21)Exact Mass: 220.182715; (22)MonoIsotopic Mass: 220.182715; (23)Topological Polar Surface Area: 20.2; (24)Heavy Atom Count: 16.

Preparation of Nonylphenol:
It is obtained by acid-catalysed alkylation of phenol with a mixture of trimers of propene comprising about 90% nonene, about 10% octene and about 10% decene. During the oligomerisation of propene to nonene, the carbon skeleton is restratified, giving branched carbon chains. During alkylation of phenol, further restratifications occur, due to the reaction mechanism itself favouring as branched a structure as possible. Nonylphenol is then purified by distillation.

Uses of Nonylphenol:
It is widely used for production of surfactants, above all nonylphenolethoxylate. It is also used in the manufacture of oil additives, fungicide preparations and plastics and rubber. In addition, Nonylphenol has been detected widely in waste water streams across the globe, which is a concern since it is toxic to many aquatic organisms.

People can use the following data to convert to the molecule structure.
1. SMILES:Oc1ccc(cc1)CC(C)CCCC(C)C
2. InChI:InChI=1/C15H24O/c1-12(2)5-4-6-13(3)11-14-7-9-15(16)10-8-14/h7-10,12-13,16H,4-6,11H2,1-3H3

The following are the toxicity data of Nonylphenol：

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Source
mouse	LD50	oral	1231mg/kg (1231mg/kg)	National Technical Information Service. Vol. AD-A067-313,
rabbit	LD50	skin	2140uL/kg (2.14mL/kg)	American Industrial Hygiene Association Journal. Vol. 30, Pg. 470, 1969.
rat	LD50	oral	580mg/kg (580mg/kg)	National Technical Information Service. Vol. OTS0573098,