NITROFEN

NTP 10th Report on Carcinogens. IARC Cancer Review: Group 2B IMEMDT    IARC Monographs on the Evaluation of Carcinogenic Risk of Chemicals to Man . 7 (1987),p. 56.(World Health Organization, Internation Agency for Research on Cancer,Lyon, France.: ) (Single copies can be ordered from WHO Publications Centre U.S.A., 49 Sheridan Avenue, Albany, NY 12210) ; Animal Sufficient Evidence IMEMDT    IARC Monographs on the Evaluation of Carcinogenic Risk of Chemicals to Man . 30 (1983),p. 271.(World Health Organization, Internation Agency for Research on Cancer,Lyon, France.: ) (Single copies can be ordered from WHO Publications Centre U.S.A., 49 Sheridan Avenue, Albany, NY 12210) . NCI Carcinogenesis Bioassay (feed); No Evidence: rat NCITR*    National Cancer Institute Carcinogenesis Technical Report Series. (Bethesda, MD 20014) No. NCI-CG-TR-184 ,1979. ; Clear Evidence: mouse, rat NCITR*    National Cancer Institute Carcinogenesis Technical Report Series. (Bethesda, MD 20014) No. NCI-CG-TR-26 ,1978. ; Clear Evidence: mouse NCITR*    National Cancer Institute Carcinogenesis Technical Report Series. (Bethesda, MD 20014) No. NCI-CG-TR-184 ,1979. . EPA Genetic Toxicology Program. Community Right-To-Know List. Reported in EPA TSCA Inventory.

The Nitrofen is an organic compound with the formula C₁₂H₇Cl₂NO₃. The systematic name of this chemical is 2,4-dichloro-1-(4-nitrophenoxy)benzene. With the CAS registry number 1836-75-5, it is also named as 2,4-Dichlorophenyl 4-nitrophenyl ether. The product's category is Herbicide. Besides, it is a colorless crystal or black solid, which should be stored at temperature of 0 - 6 °C.

Physical properties about Nitrofen are: (1)ACD/LogP: 4.92; (2)ACD/LogD (pH 5.5): 4.92; (3)ACD/LogD (pH 7.4): 4.92; (4)ACD/BCF (pH 5.5): 3235.59; (5)ACD/BCF (pH 7.4): 3235.59; (6)ACD/KOC (pH 5.5): 11324.51; (7)ACD/KOC (pH 7.4): 11324.51; (8)#H bond acceptors: 4; (9)#Freely Rotating Bonds: 3; (10)Polar Surface Area: 55.05 Å²; (11)Index of Refraction: 1.623; (12)Molar Refractivity: 69.03 cm³; (13)Molar Volume: 195.7 cm³; (14)Polarizability: 27.36×10^-24cm³; (15)Surface Tension: 51.9 dyne/cm; (16)Density: 1.451 g/cm³; (17)Flash Point: 171.9 °C; (18)Enthalpy of Vaporization: 58.25 kJ/mol; (19)Boiling Point: 360.6 °C at 760 mmHg; (20)Vapour Pressure: 4.55E-05 mmHg at 25°C.

Uses of Nitrofen: it can be used to produce 4-(2,4-dichloro-phenoxy)-aniline. It will need reagent iron, acetic acid and aqueous ethanol.

When you are using this chemical, please be cautious about it as the following:
It is harmful if swallowed and may cause cancer. In case of accident or if you feel unwell seek medical advice immediately (show the label where possible). Besides, this chemical is very toxic to aquatic organisms, may cause long-term adverse effects in the aquatic environment and may cause harm to the unborn child. When you are using it, avoid release to the environment. Refer to special instructions/safety data sheet. This material and its container must be disposed of as hazardous waste.

You can still convert the following datas into molecular structure:
(1)SMILES: Clc2cc(Cl)ccc2Oc1ccc([N+]([O-])=O)cc1
(2)InChI: InChI=1/C12H7Cl2NO3/c13-8-1-6-12(11(14)7-8)18-10-4-2-9(3-5-10)15(16)17/h1-7H
(3)InChIKey: XITQUSLLOSKDTB-UHFFFAOYAU
(4)Std. InChI: InChI=1S/C12H7Cl2NO3/c13-8-1-6-12(11(14)7-8)18-10-4-2-9(3-5-10)15(16)17/h1-7H
(5)Std. InChIKey: XITQUSLLOSKDTB-UHFFFAOYSA-N

The toxicity data is as follows:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
cat	LCLo	inhalation	620mg/m3/4H (620mg/m3)	BEHAVIORAL: EXCITEMENT LUNGS, THORAX, OR RESPIRATION: DYSPNEA GASTROINTESTINAL: CHANGES IN STRUCTURE OR FUNCTION OF SALIVARY GLANDS	Hygiene and Sanitation Vol. 32(1), Pg. 20, 1967.
cat	LDLo	oral	300mg/kg (300mg/kg)		Hygiene and Sanitation Vol. 32(1), Pg. 20, 1967.
mouse	LD50	oral	450mg/kg (450mg/kg)	BEHAVIORAL: EXCITEMENT LUNGS, THORAX, OR RESPIRATION: RESPIRATORY STIMULATION	Hygiene and Sanitation Vol. 32(1), Pg. 20, 1967.
rabbit	LD50	oral	1620mg/kg (1620mg/kg)		"Pesticide Index," Frear, E.H., ed., State College, PA, College Science Pub., 1969Vol. 5, Pg. 166, 1976.
rabbit	LDLo	skin	3270mg/kg (3270mg/kg)		Toxicology. Vol. 29, Pg. 1, 1983.
rat	LD50	oral	740mg/kg (740mg/kg)	BEHAVIORAL: EXCITEMENT LUNGS, THORAX, OR RESPIRATION: RESPIRATORY STIMULATION	Hygiene and Sanitation Vol. 32(1), Pg. 20, 1967.
rat	LD50	skin	5gm/kg (5000mg/kg)		Archives of Environmental Health. Vol. 28, Pg. 316, 1974.
rat	LD50	unreported	3gm/kg (3000mg/kg)		"Chemistry of Pesticides," Melnikov, N.N., New York, Springer-Verlag New York, Inc., 1971Vol. -, Pg. 109, 1971.