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1,4-Naphthalenedicarbonitrile

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Name

1,4-Naphthalenedicarbonitrile

EINECS 221-197-1
CAS No. 3029-30-9 Density 1.23g/cm3
PSA 47.58000 LogP 2.58316
Solubility N/A Melting Point 209-211°C
Formula C12H6N2 Boiling Point 401.2 °C at 760 mmHg
Molecular Weight 178.193 Flash Point 205 °C
Transport Information N/A Appearance N/A
Safety 22-36/37/39 Risk Codes 20/21/22-36/37/38
Molecular Structure Molecular Structure of 3029-30-9 (1,4-DICYANONAPHTHALENE) Hazard Symbols N/A
Synonyms

1,4-Dicyanonaphthalene;NSC 128542;

Article Data 27

1,4-Naphthalenedicarbonitrile Specification

The 1,4-Naphthalenedicarbonitrile with the CAS number 3029-30-9 is also called 1,4-Dicyanonaphthalene. Both the systematic name and IUPAC name are naphthalene-1,4-dicarbonitrile. Its EINECS registry number is 221-197-1. The molecular formula is C12H6N2.

The properties of the chemical are: (1)ACD/LogP: 2.20; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.2; (4)ACD/LogD (pH 7.4): 2.2; (5)ACD/BCF (pH 5.5): 27.69; (6)ACD/BCF (pH 7.4): 27.69; (7)ACD/KOC (pH 5.5): 374.96; (8)ACD/KOC (pH 7.4): 374.96; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 47.58 Å2; (13)Index of Refraction: 1.663; (14)Molar Refractivity: 53.44 cm3; (15)Molar Volume: 144.2 cm3; (16)Polarizability: 21.18×10-24cm3; (17)Surface Tension: 62.5 dyne/cm; (18)Enthalpy of Vaporization: 65.21 kJ/mol ; (19)Vapour Pressure: 1.21×10-6 mmHg at 25°C.

While using this chemical, you should be very cautious. This chemical is harmful by inhalation, in contact with skin and if swallowed. It is not only irritating to skin, but also irritating to eyes and respiratory system. Therefore, you should take the following instructions. Firstly, you should not breathe dust. Then you should wear suitable protective clothing, gloves and eye/face protection.

You can still convert the following datas into molecular structure:
(1)SMILES: N#Cc2c1ccccc1c(C#N)cc2
(2)InChI: InChI=1/C12H6N2/c13-7-9-5-6-10(8-14)12-4-2-1-3-11(9)12/h1-6H
(3)InChIKey: BENSWQOUPJQWMU-UHFFFAOYAH

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