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Name |
1-Naphthalenecarbonitrile,4-amino- |
EINECS | 261-412-6 |
CAS No. | 58728-64-6 | Density | 1.22 g/cm3 |
PSA | 49.81000 | LogP | 2.87488 |
Solubility | N/A | Melting Point |
174.5-176.5 °C (lit.) |
Formula | C11H8N2 | Boiling Point | 392.4 °C at 760 mmHg |
Molecular Weight | 168.198 | Flash Point | 191.1 °C |
Transport Information | N/A | Appearance | brown fluffy powder or fine needles |
Safety | 36 | Risk Codes | 20/21/22 |
Molecular Structure | Hazard Symbols | Xn | |
Synonyms |
1-Amino-4-cyanonaphthalene;4-Amino-1-naphthalenecarbonitrile;4-Amino-1-naphthonitrile;4-Cyano-1-naphthylamine; |
Article Data | 6 |
The 1-Naphthalenecarbonitrile, 4-amino-, with the CAS registry number of 58728-64-6, is also known as 4-Cyano-1-naphthylamine. Its EINECS registry number is 261-412-6. This chemical's molecular formula is C11H8N2 and molecular weight is 168.19. What's more, its IUPAC name is 4-Aminonaphthalene-1-carbonitrile. In addition, it must be stored in airtight containers and placed in a dry, cool place.
Physical properties about 1-Naphthalenecarbonitrile, 4-amino- are: (1)ACD/LogP: 2.30; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.3; (4)ACD/LogD (pH 7.4): 2.3; (5)ACD/BCF (pH 5.5): 33.17; (6)ACD/BCF (pH 7.4): 33.17; (7)ACD/KOC (pH 5.5): 426.73; (8)ACD/KOC (pH 7.4): 426.75; (9)#H bond acceptors: 2; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 27.03 Å2; (13)Index of Refraction: 1.687; (14)Molar Refractivity: 52.49 cm3; (15)Molar Volume: 137.7 cm3; (16)Surface Tension: 61.5 dyne/cm; (17)Density: 1.22 g/cm3; (18)Flash Point: 191.1 °C; (19)Enthalpy of Vaporization: 64.22 kJ/mol; (20)Boiling Point: 392.4 °C at 760 mmHg; (21)Vapour Pressure: 2.3E-06 mmHg at 25 °C.
Preparation: this chemical is prepared by Naphthalene-1, 4-dicarbonitrile. The reaction needs reagent MeONa. Meanwhile, it needs solvents Acetonitrile and H2O. The reaction time is 15 hours. The yield is about 40 %. Other condition of this reaction is irradiation.
Uses: it is used to produce other chemicals. For example, it is used to produce 4-Amino-[1]naphthoic acid by heating. This reaction needs reagent aq. KOH. The reaction time is 2.5 days. The yield is about 91 %.
When you are using this chemical, please be cautious about it as the following:
As a chemical, it is harmful by inhalation, in contact with skin and if swallowed. In addition, this chemical may cause inflammation to the skin or other mucous membranes. During using it, wear suitable protective clothing.
You can still convert the following datas into molecular structure:
(1) SMILES: N#Cc2c1ccccc1c(cc2)N
(2) InChI: InChI=1/C11H8N2/c12-7-8-5-6-11(13)10-4-2-1-3-9(8)10/h1-6H,13H2
(3) InChIKey: LUSIZUFVMKYWGX-UHFFFAOYAU
The toxicity data is as follows:
Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
---|---|---|---|---|---|
mouse | LD50 | intravenous | 14mg/kg (14mg/kg) | U.S. Army Armament Research & Development Command, Chemical Systems Laboratory, NIOSH Exchange Chemicals. |