Name: 4-AMINO-1-NAPHTHALENECARBONITRILE
SKU: 58728-64-6

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Basic Information

Molecular Structure:
CAS No.:	58728-64-6
Name:	4-AMINO-1-NAPHTHALENECARBONITRILE
Article Data:	6

Formula:	C₁₁H₈N₂
Molecular Weight:	168.198
Synonyms:	1-Amino-4-cyanonaphthalene;4-Amino-1-naphthalenecarbonitrile;4-Amino-1-naphthonitrile;4-Cyano-1-naphthylamine;
EINECS:	261-412-6
Density:	1.22 g/cm³
Melting Point:	174.5-176.5 °C (lit.)
Boiling Point:	392.4 °C at 760 mmHg
Flash Point:	191.1 °C
Appearance:	brown fluffy powder or fine needles
Hazard Symbols:	Xn
Risk Codes:	20/21/22
Safety:	36
PSA:	49.81000
LogP:	2.87488

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Specification

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.