CAS No.122-37-2,4-Hydroxydiphenylamine Suppliers,MSDS download

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Basic Information

Molecular Structure:
CAS No.:	122-37-2
Name:	4-Hydroxydiphenylamine
Article Data:	68

Formula:	C₁₂H₁₁NO
Molecular Weight:	185.225
Synonyms:	Phenol,p-anilino- (8CI);4-(Phenylamino)phenol;4-Anilinophenol;N-(4-Hydroxyphenyl)aniline;N-Phenyl-p-aminophenol;NSC1543;VTI 1;VTI 1 (phenol);p-(Phenylamino)phenol;p-Anilinophenol;p-Hydroxydiphenylamine;p-Hydroxyldiphenylamine;p-Oxydiphenylamine;
EINECS:	204-538-9
Density:	1.203 g/cm³
Melting Point:	69 - 72 °C
Boiling Point:	330.7 °C at 760 mmHg
Flash Point:	146.2 °C
Solubility:	soluble in alcohol, ether, acetone, chloroform and benzene, slightly soluble in water, dilute alkali and inorganic acids
Appearance:	The common product is reddish brown casting body and the refined products is orange
Hazard Symbols:	Xn
Risk Codes:	37/38-41-22
Safety:	26-36/37/39-36/39
Transport Information:	UN 2811
PSA:	32.26000
LogP:	3.20880

Synthetic route

: 945-51-7
1,1'-sulfinylbisbenzene

: 123-30-8
4-amino-phenol

: 122-37-2
4-anilinophenol

Conditions

Conditions	Yield
With SingaCycle-A1; sodium t-butanolate In tetrahydrofuran at 60℃; for 6h; Inert atmosphere; regioselective reaction;	98%

: 100-02-7
4-nitro-phenol

: 591-50-4
iodobenzene

: 122-37-2
4-anilinophenol

Conditions

Conditions	Yield
With sodium tetrahydroborate at 120℃; for 4h;	97%

: 2406-04-4
4-(phenylimino)cyclohexa-2,5-dienone

: 122-37-2
4-anilinophenol

Conditions

Conditions	Yield
With triethylsilane; palladium diacetate In 2,2,2-trifluoroethanol at 20℃; for 0.333333h;	95%
With 2,5-bis(1,1-dimethylethyl)-1,4-benzenediol; trichloroacetic acid In chlorobenzene at 25.05℃; Kinetics; Further Variations:; Reagents;
With N,N'-diphenyl-1,4-phenylenediamine In chlorobenzene at 68.45℃; Equilibrium constant; Thermodynamic data; Further Variations:; Temperatures;

: 591-50-4
iodobenzene

: 123-30-8
4-amino-phenol

: 122-37-2
4-anilinophenol

Conditions

Conditions	Yield
With 0.068 mol% Ni(II) and 0.026 mol% Pd(II) complexed in pyridine grafted demetalated chlorophyll b co-polymer modified SiO2 shell on Fe3O4 core at 120℃; for 2.6h;	95%
With potassium phosphate; copper(l) iodide In N,N-dimethyl-formamide at 80℃; for 16h; Inert atmosphere;	64%

: 108-86-1
bromobenzene

: 123-30-8
4-amino-phenol

: 122-37-2
4-anilinophenol

Conditions

Conditions	Yield
With chloro[2-(dicyclohexylphosphino)-3,6-dimethoxy-2',4',6'-triisopropyl-1,1'-biphenyl][2-(2-aminoethyl)phenyl]palladium(ll); sodium t-butanolate In 1,4-dioxane at 110℃; for 1h; Inert atmosphere;	92%
With 0.068 mol% Ni(II) and 0.026 mol% Pd(II) complexed in pyridine grafted demetalated chlorophyll b co-polymer modified SiO2 shell on Fe3O4 core at 120℃; for 3h;	92%
With chloro[2-(dicyclohexylphosphino)-3 ,6-dimethoxy-2’,4’, 6’-triisopropyl- 1,1’-biphenyl] [2-(2-aminoethyl)phenyl]palladium(II); sodium t-butanolate In 1,4-dioxane at 90℃; for 2h; Buchwald-Hartwig Coupling; Inert atmosphere;	82.37%
With copper(l) iodide

: 13515-47-4
4-(phenylamino)phenyl acetate

: 122-37-2
4-anilinophenol

Conditions

Conditions	Yield
With potassium carbonate In methanol at 20℃; for 4h;	92%

: 540-38-5
4-Iodophenol

: 98-95-3
nitrobenzene

: 122-37-2
4-anilinophenol

Conditions

Conditions	Yield
With sodium tetrahydroborate at 120℃; for 6.5h;	92%

: 108-86-1
bromobenzene

: 100-02-7
4-nitro-phenol

: 122-37-2
4-anilinophenol

Conditions

Conditions	Yield
With sodium tetrahydroborate at 120℃; for 4.5h;	92%

: 101-02-0
triphenyl phosphite

: 122-37-2
4-anilinophenol

Conditions

Conditions	Yield
With aniline; hydroquinone In water	91%

: 540-38-5
4-Iodophenol

: 62-53-3
aniline

: 122-37-2
4-anilinophenol

Conditions

Conditions	Yield
With copper(l) iodide; C12H13N3O; triethylamine In diethylene glycol dimethyl ether at 30℃; for 15h; Sealed tube;	90%
With 0.068 mol% Ni(II) and 0.026 mol% Pd(II) complexed in pyridine grafted demetalated chlorophyll b co-polymer modified SiO2 shell on Fe3O4 core at 120℃; for 5h;	90%
With potassium phosphate; copper(l) iodide; N',N'-diphenyl-1H-pyrrole-2-carbohydrazide In diethylene glycol at 20℃; Sealed tube;	84%

Raw Materials

830-03-5

2406-04-4

91-01-0

712-51-6

123-30-8

530-47-2

7664-93-9

108-86-1

Downstream Products

101-64-4

101-73-5

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Consensus Reports

Reported in EPA TSCA Inventory.

Specification

The IUPAC name of this chemical is 4-anilinophenol. With the CAS registry number 122-37-2 and EINECS 204-538-9, it is also named as 4-Hydroxydiphenylamine. The product's category is Anilines, Aromatic Amines and Nitro Compounds. The common product is reddish brown casting body and the refined products is orange. It is soluble in alcohol, ether, acetone, chloroform and benzene, slightly soluble in water, dilute alkali and inorganic acids. What's more, this chemical can be obtained by the reaction of aniline and paradioxybenzene. When heated to decomposition it emits toxic fumes of NO_x. So the storage environment should be well-ventilated, low-temperature and dry. Keep p-Anilinophenol separate from raw materials of food.

The other characteristics of this product can be summarized as: (1)ACD/LogP: 2.82; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.82; (4)ACD/LogD (pH 7.4): 2.82; (5)ACD/BCF (pH 5.5): 82.3; (6)ACD/BCF (pH 7.4): 82.16; (7)ACD/KOC (pH 5.5): 817.81; (8)ACD/KOC (pH 7.4): 816.4; (9)#H bond acceptors: 2; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 32.26 Å²; (13)Index of Refraction: 1.67; (14)Molar Refractivity: 57.5 cm³; (15)Molar Volume: 153.9 cm³; (16)Surface Tension: 53.1 dyne/cm; (17)Enthalpy of Vaporization: 59.6 kJ/mol; (18)Vapour Pressure: 8.52E-05 mmHg at 25°C; (19)Rotatable Bond Count: 2; (20)Tautomer Count: 4; (21)Exact Mass: 185.084064; (22)MonoIsotopic Mass: 185.084064; (23)Topological Polar Surface Area: 32.3; (24)Heavy Atom Count: 14; (25)Complexity: 158.

Uses of p-Anilinophenol: It is used as intermediate in medicine, dye, pesticide and rubber additives. It also can react with iodoethane to get (4-ethoxy-phenyl)-phenyl-amine. This reaction needs reagent 10percent potassium hydroxyde and solvent ethanol. The yield is 52%.

When you are using this chemical, please be cautious about it as the following:
It is not only harmful if swallowed, but also irritating to respiratory system and skin. And it has risk of serious damage to the eyes. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. If you want to contact this product, you must wear suitable protective clothing, gloves and eye/face protection.

People can use the following data to convert to the molecule structure.
1. Smiles:c1(Nc2ccccc2)ccc(O)cc1
2. InChI:InChI=1/C12H11NO/c14-12-8-6-11(7-9-12)13-10-4-2-1-3-5-10/h1-9,13-14H

The following are the toxicity data which has been tested.

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
mammal (species unspecified)	LD50	oral	3300mg/kg (3300mg/kg)	LUNGS, THORAX, OR RESPIRATION: CYANOSIS	Gigiena i Sanitariya. For English translation, see HYSAAV. Vol. 40(10), Pg. 114, 1975.
mouse	LD50	intraperitoneal	200mg/kg (200mg/kg)	LUNGS, THORAX, OR RESPIRATION: CYANOSIS BLOOD: METHEMOGLOBINEMIA-CARBOXYHEMOGLOBIN	National Technical Information Service. Vol. OTS0571980,
mouse	LD50	intravenous	60mg/kg (60mg/kg)		Arzneimittel-Forschung. Drug Research. Vol. 12, Pg. 1123, 1962.
mouse	LD50	oral	1600mg/kg (1600mg/kg)	LUNGS, THORAX, OR RESPIRATION: CYANOSIS BLOOD: METHEMOGLOBINEMIA-CARBOXYHEMOGLOBIN	National Technical Information Service. Vol. OTS0571980,
rat	LD50	intraperitoneal	200mg/kg (200mg/kg)	LUNGS, THORAX, OR RESPIRATION: CYANOSIS BLOOD: METHEMOGLOBINEMIA-CARBOXYHEMOGLOBIN	National Technical Information Service. Vol. OTS0571980,
rat	LD50	oral	3300mg/kg (3300mg/kg)	AUTONOMIC NERVOUS SYSTEM: OTHER (DIRECT) PARASYMPATHOMIMETIC BEHAVIORAL: GENERAL ANESTHETIC BLOOD: METHEMOGLOBINEMIA-CARBOXYHEMOGLOBIN	Gigiena Truda i Professional'nye Zabolevaniya. Labor Hygiene and Occupational Diseases. Vol. 27(3), Pg. 52, 1983.