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| CAS No.: | 95-54-5 |
|---|---|
| Name: | o-Phenylenediamine |
| Article Data: | 373 |
| Molecular Structure: | |
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|
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| 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 |
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| 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% |
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- 95-54-5
1,2-diamino-benzene
| Conditions | Yield |
|---|---|
| With potassium hydroxide In ethanol Reagent/catalyst; Cooling with ice; | 99.98% |
| 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% |
| 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. |
| Conditions | Yield |
|---|---|
| With ammonium chloride; zinc In ethanol; water at 20℃; | 98% |
| 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; |
| Conditions | Yield |
|---|---|
| With palladium 10% on activated carbon; hydrazine hydrate In methanol at 120℃; for 0.25h; Microwave irradiation; | 96% |
| 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% |
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1,2-diamino-benzene
| 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% |
| 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 |
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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. |