5-METHYL-2-NITROPHENYL ISOCYANATE

The 5-Methyl-2-nitrophenyl isocyanate, with CAS registry number 152645-33-5, belongs to the following product categories: (1)Isocyanate; (2)Isocyanates; (3)Nitrogen Compounds; (4)Organic Building Blocks. It has the systematic name of 2-isocyanato-4-methyl-1-nitrobenzene. This chemical should be stored at the temperature of 2-8℃.

Physical properties of 5-Methyl-2-nitrophenyl isocyanate: (1)ACD/LogP: 3.58; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.58; (4)ACD/LogD (pH 7.4): 3.58; (5)ACD/BCF (pH 5.5): 310.83; (6)ACD/BCF (pH 7.4): 310.83; (7)ACD/KOC (pH 5.5): 2117.18; (8)ACD/KOC (pH 7.4): 2117.18; (9)#H bond acceptors: 5; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 75.25 Å²; (13)Index of Refraction: 1.578; (14)Molar Refractivity: 46.24 cm³; (15)Molar Volume: 139.3 cm³; (16)Polarizability: 18.33×10^-24cm³; (17)Surface Tension: 50.7 dyne/cm; (18)Enthalpy of Vaporization: 54.55 kJ/mol; (19)Vapour Pressure: 0.000842 mmHg at 25°C.

When you are using this chemical, please be cautious about it as the following:
The 5-Methyl-2-nitrophenyl isocyanate 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: [O-][N+](=O)c1ccc(cc1\N=C=O)C
(2)InChI: InChI=1/C8H6N2O3/c1-6-2-3-8(10(12)13)7(4-6)9-5-11/h2-4H,1H3
(3)InChIKey: XRYLXAIOORHIOB-UHFFFAOYAG
(4)Std. InChI: InChI=1S/C8H6N2O3/c1-6-2-3-8(10(12)13)7(4-6)9-5-11/h2-4H,1H3
(5)Std. InChIKey: XRYLXAIOORHIOB-UHFFFAOYSA-N