Basic information
- Name:
1,4-Benzenedicarbonitrile,2-methyl-
- Superlist Name:
- 2,5-Dicyanotoluene
- CAS No.:
55984-93-5
- Molecular Structure:
- Formula:
- C9H6N2
- Molecular Weight:
- 142.16
- Synonyms:
- Terephthalonitrile,methyl- (6CI);2,5-Dicyanotoluene;Methylterephthalonitrile;
- Density:
- 1.12
- Melting Point:
- 149-151 °C(lit.)
- Boiling Point:
- 314.995 °C at 760 mmHg
- Flash Point:
- 155.395 °C
- Hazard Symbols:
Xi- Risk Codes:
- 36/37/38
- Safety Description:
- 26-36 Details
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Specification
The 2,5-Dicyanotoluene, with cas registry number 55984-93-5, belongs to the following product categories: (1)C8 to C9; (2)Cyanides/Nitriles; (3)Nitrogen Compounds. It has the systematic name of 2-methylbenzene-1,4-dicarbonitrile. Besides this, it is also called 1,4-benzenedicarbonitrile, 2-methyl-.
Physical properties about this chemical are: (1)ACD/LogP: 2.29; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1; (4)ACD/LogD (pH 7.4): 1; (5)ACD/BCF (pH 5.5): 7; (6)ACD/BCF (pH 7.4): 7; (7)ACD/KOC (pH 5.5): 143; (8)ACD/KOC (pH 7.4): 143; (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: 1.555; (14)Molar Refractivity: 40.511 cm3; (15)Molar Volume: 126.151 cm3; (16)Polarizability: 16.06×10-24cm3; (17)Surface Tension: 52.116 dyne/cm; (18)Enthalpy of Vaporization: 55.62 kJ/mol; (19)Vapour Pressure: 0 mmHg at 25°C.
When you are using this chemical, please be cautious about it as the following:
The 2,5-Dicyanotoluene irritates to eyes, respiratory system and skin. When use it, wear suitable protective clothing, gloves and eye/face protection. If contact with eyes, rinse immediately with plenty of water and seek medical advice.
You can still convert the following datas into molecular structure:
(1)SMILES: N#Cc1ccc(C#N)cc1C
(2)InChI: InChI=1/C9H6N2/c1-7-4-8(5-10)2-3-9(7)6-11/h2-4H,1H3
(3)InChIKey: UJXAVMZSVIODSH-UHFFFAOYAY
(4)Std. InChI: InChI=1S/C9H6N2/c1-7-4-8(5-10)2-3-9(7)6-11/h2-4H,1H3
(5)Std. InChIKey: UJXAVMZSVIODSH-UHFFFAOYSA-N
