CAS No.95-54-5,o-Phenylenediamine Suppliers,MSDS download

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Basic Information

Molecular Structure:
CAS No.:	95-54-5
Name:	o-Phenylenediamine
Article Data:	373

Formula:	C₆H₈N₂
Molecular Weight:	108.143
Synonyms:	o-Phenylenediamine(8CI);1,2-Diaminobenzene;1,2-Phenylenediamine;2-Aminoaniline;C.I. 76010;C.I. Oxidation Base 16;IK 3;IK 3 (amine);NSC 5354;Orthamine;o-Aminoaniline;o-Aminophenylamine;o-Benzenediamine;
EINECS:	202-430-6
Density:	1.15 g/cm³
Melting Point:	99-102 °C
Boiling Point:	257 °C at 760 mmHg
Flash Point:	124.9 °C
Solubility:	water: <0.1 g/100 mL at 20 °C
Appearance:	brown yellow, red brown or brown crystals
Hazard Symbols:	T,N
Risk Codes:	20/21-25-36-40-43-50/53-68
Safety:	28-36/37-45-60-61-1/2
Transport Information:	UN 1673 6.1/PG 3
PSA:	52.04000
LogP:	2.01340

Synthetic route

: 88-74-4
2-nitro-aniline

: 95-54-5
1,2-diamino-benzene

Conditions

Conditions	Yield
With hydrazine hydrate at 90℃; for 1.16667h; chemoselective reaction;	100%
With hydrazine hydrate In ethanol; water at 80℃; for 3h; chemoselective reaction;	100%
With sodium tetrahydroborate In water for 0.116667h; Kinetics; Catalytic behavior; Reagent/catalyst;	100%

: 34801-09-7
N-(2-aminophenyl)acetamide

: 95-54-5
1,2-diamino-benzene

Conditions

Conditions	Yield
With potassium hydroxide In ethanol Reagent/catalyst; Cooling with ice;	99.98%

: 528-29-0
1,2-Dinitrobenzene

: 95-54-5
1,2-diamino-benzene

Conditions

Conditions	Yield
With palladium 10% on activated carbon; ammonium formate; silica gel In methanol for 1.5h; Milling;	99%
With sodium tetrahydroborate In water at 90℃;	99%
With hydrazine hydrate In ethanol at 20℃; for 4h; chemoselective reaction;	98%

: 583-53-9
1,2-dibromobenzene

: 95-54-5
1,2-diamino-benzene

Conditions

Conditions	Yield
With C24H12Cu2F9N4O7; tetrabutylammomium bromide; ammonia; caesium carbonate In water at 110 - 140℃; for 16h;	99%
With ammonium hydroxide; copper(l) iodide; N,N-dimethylethylenediamine In dimethyl sulfoxide at 130℃; for 18h; Reagent/catalyst; Time; Sealed tube; Inert atmosphere;	92%
With ammonium hydroxide In water at 20℃; for 12h; Green chemistry;	92%
With ammonia; water; copper(II) sulfate at 180 - 190℃;
With [Cu2(2,7-bis(pyridin-2-yl)-l,8-naphthyridine)(OH)(CF3COO)3]; tetrabutylammomium bromide; ammonia; caesium carbonate In water at 120℃; for 16h; Sealed tube;	100 %Spectr.

: 1005-07-8
o-azidoaniline

: 95-54-5
1,2-diamino-benzene

Conditions

Conditions	Yield
With ammonium chloride; zinc In ethanol; water at 20℃;	98%

: 1635-61-6
5-chloro-2-nitroaniline

: 95-54-5
1,2-diamino-benzene

Conditions

Conditions	Yield
With palladium 10% on activated carbon; hydrazine hydrate In methanol at 120℃; for 0.25h; Microwave irradiation;	97%
With palladium on activated charcoal; hydrogen In ethanol; ethyl acetate at 20℃; under 760.051 Torr; for 5h;

: 5228-61-5
5-bromo-2-nitroaniline

: 95-54-5
1,2-diamino-benzene

Conditions

Conditions	Yield
With palladium 10% on activated carbon; hydrazine hydrate In methanol at 120℃; for 0.25h; Microwave irradiation;	96%

: 480-96-6
benzofurazan oxide

: 95-54-5
1,2-diamino-benzene

Conditions

Conditions	Yield
With Saccharomyces cerevisiae BY In methanol at 20℃; for 6h; pH=7.0; aq. buffer; Enzymatic reaction;	95%
With ammonium sulfate; sodium tetrahydroborate In ethanol for 0.583333h; Ambient temperature;	86%
With ammonium sulfate; magnesium In methanol Ambient temperature;	80%

: 273-13-2, 22706-22-5
benzo[1,2,5]thiadiazole

: 95-54-5
1,2-diamino-benzene

Conditions

Conditions	Yield
With sodium tetrahydroborate; cobalt(II) chloride In ethanol for 3h; Heating;	95%
With methanol; samarium diiodide In tetrahydrofuran at 20℃; for 0.25h;	88%

: 583-55-1
1-Bromo-2-iodobenzene

: 95-54-5
1,2-diamino-benzene

Conditions

Conditions	Yield
With [Cu2(2,7-bis(pyridin-2-yl)-l,8-naphthyridine)(OH)(CF3COO)3]; tetrabutylammomium bromide; ammonia; caesium carbonate In water at 120℃; for 16h; Sealed tube; chemoselective reaction;	95%
Multi-step reaction with 2 steps 1: copper(l) iodide; tetra(n-butyl)ammonium hydroxide; ammonia / water / 48 h / 45 °C / Inert atmosphere; Sealed tube 2: copper(l) iodide; tetra(n-butyl)ammonium hydroxide; ammonia / water / 48 h / 80 °C / Inert atmosphere; Sealed tube View Scheme

Raw Materials

100-06-1

88-74-4

717-57-7

Downstream Products

583-39-1

348-54-9

14225-79-7

5553-92-4

5993-91-9

614-17-5

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Consensus Reports

Reported in EPA TSCA Inventory. EPA Genetic Toxicology Program.

Standards and Recommendations

ACGIH TLV: TWA 0.1 mg/m³; Animal Carcinogen
DFG MAK: Confirmed Animal Carcinogen with Unknown Relevance to Humans
DOT Classification: 6.1; Label: KEEP AWAY FROM FOOD

Specification

o-Phenylenediamine, with the CAS NO.95-54-5, has the synonyms of 1,2-Benzenediamine; 1,2-Diaminobenzene; C.I. 76010; C.I. Oxidation base 16; Orthamine. o-Phenylenediamine is an organic compound with the formula C₆H₄(NH₂)₂. It condenses with ketones and aldehydes to give rise to a variety of useful products. Condensation of substituted o-phenylenediamine with various diketones is used in the preparation of a variety of pharmaceuticals.

Physical properties about o-Phenylenediamine are: (1)ACD/LogP: 0.052; (2)ACD/LogD (pH 5.5): 0.02; (3)ACD/LogD (pH 7.4): 0.05; (4)ACD/BCF (pH 5.5): 1.00; (5)ACD/BCF (pH 7.4): 1.00; (6)ACD/KOC (pH 5.5): 23.31; (7)ACD/KOC (pH 7.4): 25.41; (8)#H bond acceptors: 2 ; (9)#H bond donors: 4; (10)#Freely Rotating Bonds: 2; (11)Index of Refraction: 1.66; (12)Molar Refractivity: 34.725 cm³; (13)Molar Volume: 93.994 cm³; (14)Polarizability: 13.766 10-24cm³; (15)Surface Tension: 57.5979995727539 dyne/cm; (16)Density: 1.15 g/cm³; (17)Flash Point: 124.929 °C; (18)Enthalpy of Vaporization: 49.454 kJ/mol; (19)Boiling Point: 256.999 °C at 760 mmHg; (20)Vapour Pressure: 0.0149999996647239 mmHg at 25°C

Preparation of o-Phenylenediamine: Most commonly 2-nitrochlorobenzene is treated with ammonia, and the resulting 2-aminonitrobenzene is then hydrogenated:
ClC₆H₄NO₂ + 2 NH₃ → H₂NC₆H₄NO₂+ NH₄Cl
H₂NC₆H₄NO₂+ 3 H₂ → H₂NC₆H₄NH₂+ 2 H₂O

When you are using this chemical, please be cautious about it as the following:
1. After contact with skin, wash immediately with plenty of ... (to be specified by the manufacturer);
2. Wear suitable protective clothing and gloves;
3. In case of accident or if you feel unwell, seek medical advice immediately (show label where possible);
4. This material and/or its container must be disposed of as hazardous waste;
5. Avoid release to the environment. Refer to special instructions safety data sheet;
6. Keep locked up and out of the reach of children;

You can still convert the following datas into molecular structure:
(1)InChI=1S/C6H8N2/c7-5-3-1-2-4-6(5)8/h1-4H,7-8H2;
(2)InChIKey=GEYOCULIXLDCMW-UHFFFAOYSA-N;
(3)Smilesc1(c(cccc1)N)N;

The toxicity data is as follows:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
bird - wild	LD50	oral	133mg/kg (133mg/kg)		Archives of Environmental Contamination and Toxicology. Vol. 12, Pg. 355, 1983.
cat	LDLo	oral	250mg/kg (250mg/kg)		"Documentation of the Threshold Limit Values and Biological Exposure Indices," 5th ed., Cincinnati, OH, American Conference of Governmental Industrial Hygienists, Inc., 1986Vol. 6, Pg. 1214, 1991.
guinea pig	LD50	oral	360mg/kg (360mg/kg)		Gigiena i Sanitariya. For English translation, see HYSAAV. Vol. 53(7), Pg. 62, 1988.
guinea pig	LD50	unreported	360mg/kg (360mg/kg)	BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD SENSE ORGANS AND SPECIAL SENSES: OTHER CHANGES: OLFACTION PERIPHERAL NERVE AND SENSATION: FLACCID PARALYSIS WITHOUT ANESTHESIA (USUALLY NEUROMUSCULAR BLOCKAGE)	Gigiena i Sanitariya. For English translation, see HYSAAV. Vol. 51(1), Pg. 73, 1986.
mouse	LC50	inhalation	> 91mg/m3/4H (91mg/m3)		"Documentation of the Threshold Limit Values and Biological Exposure Indices," 5th ed., Cincinnati, OH, American Conference of Governmental Industrial Hygienists, Inc., 1986Vol. 6, Pg. 1214, 1991.
mouse	LD50	intraperitoneal	245mg/kg (245mg/kg)		National Cancer Institute Screening Program Data Summary, Developmental Therapeutics Program. Vol. JAN1986,
mouse	LD50	oral	366mg/kg (366mg/kg)		Gigiena i Sanitariya. For English translation, see HYSAAV. Vol. 53(7), Pg. 62, 1988.
mouse	LD50	subcutaneous	450mg/kg (450mg/kg)		Kyushu Journal of Medical Science. Vol. 13, Pg. 175, 1962.
mouse	LD50	unreported	336mg/kg (336mg/kg)		Gigiena i Sanitariya. For English translation, see HYSAAV. Vol. 50(6), Pg. 78, 1985.
rabbit	LDLo	skin	1500mg/kg (1500mg/kg)	KIDNEY, URETER, AND BLADDER: HEMATURIA GASTROINTESTINAL: CHANGES IN STRUCTURE OR FUNCTION OF SALIVARY GLANDS BEHAVIORAL: ATAXIA	National Technical Information Service. Vol. OTS0571626,
rat	LC50	inhalation	1873mg/m3 (1873mg/m3)	PERIPHERAL NERVE AND SENSATION: FLACCID PARALYSIS WITHOUT ANESTHESIA (USUALLY NEUROMUSCULAR BLOCKAGE) BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD SENSE ORGANS AND SPECIAL SENSES: OTHER CHANGES: OLFACTION	Gigiena i Sanitariya. For English translation, see HYSAAV. Vol. 51(1), Pg. 73, 1986.
rat	LD50	intraperitoneal	516mg/kg (516mg/kg)		Journal of Toxicology and Environmental Health. Vol. 2, Pg. 657, 1977.
rat	LD50	oral	510mg/kg (510mg/kg)	AUTONOMIC NERVOUS SYSTEM: OTHER (DIRECT) PARASYMPATHOMIMETIC BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD BEHAVIORAL: MUSCLE WEAKNESS	Gigiena Truda i Professional'nye Zabolevaniya. Labor Hygiene and Occupational Diseases. Vol. 32(9), Pg. 50, 1988.
rat	LD50	skin	> 5gm/kg (5000mg/kg)		"Documentation of the Threshold Limit Values and Biological Exposure Indices," 5th ed., Cincinnati, OH, American Conference of Governmental Industrial Hygienists, Inc., 1986Vol. 6, Pg. 1214, 1991.
rat	LD50	unreported	660mg/kg (660mg/kg)	PERIPHERAL NERVE AND SENSATION: FLACCID PARALYSIS WITHOUT ANESTHESIA (USUALLY NEUROMUSCULAR BLOCKAGE) SENSE ORGANS AND SPECIAL SENSES: OTHER CHANGES: OLFACTION BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD	Gigiena i Sanitariya. For English translation, see HYSAAV. Vol. 51(1), Pg. 73, 1986.