2-Methyl-4-nitrobenzonitrile supplier

Name
2-METHYL-4-NITROBENZONITRILE 98
EINECS
CAS No. 89001-53-6
Article Data13
CAS DataBase
Density 1.264g/cm³
Solubility
Melting Point 100-103 °C(lit.)
Formula C₈H₆N₂O₂
Boiling Point 329.603 °C at 760 mmHg
Molecular Weight 162.148
Flash Point 153.139 °C
Transport Information
Appearance white to light yellow crystal powder
Safety 26-36
Risk Codes 36/37/38
Molecular Structure
Hazard Symbols Xi
Synonyms o-Tolunitrile,4-nitro- (6CI);2-Cyano-5-nitrotoluene;2-Methyl-4-nitrobenzonitrile;
PSA 69.61000
LogP 2.29808

2-Methyl-4-nitrobenzonitrile Specification

The 2-Methyl-4-nitrobenzonitrile, with CAS registry number 89001-53-6, belongs to the following product category: Phenyls & Phenyl-Het. It has the systematic name of 2-methyl-4-nitro-benzonitrile. This chemical is a kind of white to light yellow crystal powder. And the chemical formula of this chemical is C₈H₆N₂O₂.

Physical properties of 2-Methyl-4-nitrobenzonitrile: (1)ACD/LogP: 1.88; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.882; (4)ACD/LogD (pH 7.4): 1.882; (5)ACD/BCF (pH 5.5): 15.858; (6)ACD/BCF (pH 7.4): 15.858; (7)ACD/KOC (pH 5.5): 251.63; (8)ACD/KOC (pH 7.4): 251.63; (9)#H bond acceptors: 4; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 69.61 Å²; (13)Index of Refraction: 1.568; (14)Molar Refractivity: 41.976 cm³; (15)Molar Volume: 128.277 cm³; (16)Polarizability: 16.641×10^-24cm³; (17)Surface Tension: 54.39 dyne/cm; (18)Enthalpy of Vaporization: 57.21 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-Methyl-4-nitrobenzonitrile 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: Cc1cc(ccc1C#N)[N+](=O)[O-]
(2)InChI: InChI=1/C8H6N2O2/c1-6-4-8(10(11)12)3-2-7(6)5-9/h2-4H,1H3
(3)InChIKey: RNTFKDBRMXYEPR-UHFFFAOYAD
(4)Std. InChI: InChI=1S/C8H6N2O2/c1-6-4-8(10(11)12)3-2-7(6)5-9/h2-4H,1H3
(5)Std. InChIKey: RNTFKDBRMXYEPR-UHFFFAOYSA-N

Product Name

2-METHYL-4-NITROBENZONITRILE 98

2-Methyl-4-nitrobenzonitrile Specification

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