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| CAS No.: | 1482-62-8 |
|---|---|
| Name: | 1-(4-Chlorophenyl)-3-cyanoguanidine |
| Article Data: | 19 |
| Molecular Structure: | |
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|
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| Formula: | C8H7ClN4 |
| Molecular Weight: | 194.623 |
| Synonyms: | Guanidine,1-(p-chlorophenyl)-3-cyano- (6CI,7CI,8CI);1-Cyano-3-(4-chlorophenyl)guanidine;N-(4-Chlorophenyl)-N'-cyanoguanidine;N-(p-Chlorophenyl)dicyandiamide;N1-(4-Chlorophenyl)-N3-cyanoguanidine;NSC 74463;p-Chlorophenylcyanoguanidine;p-Chlorophenyldicyandiamide; |
| EINECS: | 216-043-5 |
| Density: | 1.34g/cm3 |
| Melting Point: | 202-204 °C |
| Boiling Point: | 340.2 °C at 760 mmHg |
| Flash Point: | 159.5 °C |
| PSA: | 71.70000 |
| LogP: | 2.32098 |
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| Conditions | Yield |
|---|---|
| oxonium; acetic acid In water at 40℃; Rate constant; Mechanism; | 100% |
| With hydrogenchloride In water at 60℃; for 3h; | 87% |
| Stage #1: sodium dicyanamide; 4-chloro-aniline With hydrogenchloride In water at 50 - 90℃; for 18h; Stage #2: With sodium hydrogencarbonate In water for 0.25h; | 78.3% |
| Conditions | Yield |
|---|---|
| With hydrogenchloride; acetone | |
| With hydrogenchloride; 1-ethoxyethanol |
- 5304-59-6
4-chlorophenylbiguanide
A
- 1482-62-8
1-(4-chlorophenyl)-3-cyanoguanidine
B
- 58247-24-8
1-(4-chlorophenyl)-3-amidinourea
| Conditions | Yield |
|---|---|
| With hydrogenchloride; sodium nitrite |
| Conditions | Yield |
|---|---|
| With water anschliessend mit einer aus 4-Chlor-anilin und wss.Salzsaeure bereiteten Loesung; |
- 15760-26-6
3-cyano-2-methylisothiourea
- 106-47-8
4-chloro-aniline
- 1482-62-8
1-(4-chlorophenyl)-3-cyanoguanidine
| Conditions | Yield |
|---|---|
| (i) aq. NaOH, iPrOH, (ii) /BRN= 471359/, aq. HCl; Multistep reaction; |
- 20265-96-7
p-chloroaniline hydrochloride
- 1934-75-4
sodium dicyanamide
- 1482-62-8
1-(4-chlorophenyl)-3-cyanoguanidine
- 106-47-8
4-chloro-aniline
- 10191-60-3
dimethyl N-cyanodithioiminocarbonate
- 1482-62-8
1-(4-chlorophenyl)-3-cyanoguanidine
| Conditions | Yield |
|---|---|
| With ammonium hydroxide Multistep reaction; |
- 1482-62-8
1-(4-chlorophenyl)-3-cyanoguanidine
| Conditions | Yield |
|---|---|
| With hydrogenchloride Zersetzen des Reaktionsproduktes mit Wasser; |
- 20265-96-7
p-chloroaniline hydrochloride
- 1482-62-8
1-(4-chlorophenyl)-3-cyanoguanidine
| Conditions | Yield |
|---|---|
| With water |
- 127099-85-8, 780722-26-1
dicyandiamide
- 20265-96-7
p-chloroaniline hydrochloride
- 1482-62-8
1-(4-chlorophenyl)-3-cyanoguanidine
| Conditions | Yield |
|---|---|
| Stage #1: p-chloroaniline hydrochloride With sodium nitrite In water at 10℃; for 0.5h; Stage #2: dicyandiamide With sodium carbonate In water at 20 - 60℃; for 2h; Temperature; |
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Specification
The 1-(4-Chlorophenyl)-3-cyanoguanidine, with CAS registry number 1482-62-8, belongs to the following product category: Benzene series. Its systematic name and its IUPAC name are the same, which is 2-(4-chlorophenyl)-1-cyanoguanidine. And its classification code is Drug / Therapeutic Agent. What's more, its EINECS is 216-043-5.
Physical properties of 1-(4-Chlorophenyl)-3-cyanoguanidine: (1)ACD/LogP: 1.78; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.78; (4)ACD/LogD (pH 7.4): 1.78; (5)ACD/BCF (pH 5.5): 13.17; (6)ACD/BCF (pH 7.4): 13.17; (7)ACD/KOC (pH 5.5): 220.25; (8)ACD/KOC (pH 7.4): 220.25; (9)#H bond acceptors: 4; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 42.63 Å2; (13)Index of Refraction: 1.626; (14)Molar Refractivity: 51.4 cm3; (15)Molar Volume: 145.1 cm3; (16)Polarizability: 20.37×10-24cm3; (17)Surface Tension: 52.7 dyne/cm; (18)Enthalpy of Vaporization: 58.37 kJ/mol; (19)Vapour Pressure: 8.74E-05 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: Clc1ccc(/N=C(\N)NC#N)cc1
(2)InChI: InChI=1/C8H7ClN4/c9-6-1-3-7(4-2-6)13-8(11)12-5-10/h1-4H,(H3,11,12,13)
(3)InChIKey: JMEJOUCPQDFPFK-UHFFFAOYAC
(4)Std. InChI: InChI=1S/C8H7ClN4/c9-6-1-3-7(4-2-6)13-8(11)12-5-10/h1-4H,(H3,11,12,13)
(5)Std. InChIKey: JMEJOUCPQDFPFK-UHFFFAOYSA-N
The toxicity data is as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| mouse | LD50 | intravenous | 100mg/kg (100mg/kg) | U.S. Army Armament Research & Development Command, Chemical Systems Laboratory, NIOSH Exchange Chemicals. Vol. NX#00438, | |
| rat | LDLo | unreported | 150mg/kg (150mg/kg) | Biochemical Pharmacology. Vol. 14, Pg. 1325, 1965. |