4-CHLORO-3,5-DINITROTOLUENE

The Benzene,2-chloro-5-methyl-1,3-dinitro-, with the CAS registry number 5264-65-3, is also known as 4-Chloro-3,5-dinitrotoluene. Its EINECS registry number is 226-080-9. This chemical's molecular formula is C₇H₅ClN₂O₄ and molecular weight is 216.5786. What's more, both its IUPAC name and systematic name are the same which is called 2-Chloro-5-methyl-1,3-dinitrobenzene.

Physical properties about Benzene,2-chloro-5-methyl-1,3-dinitro- are: (1)ACD/LogP: 2.26; (2)#of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.26; (4)ACD/LogD (pH 7.4): 2.26; (5)ACD/BCF (pH 5.5): 30.49; (6)ACD/BCF (pH 7.4): 30.49; (7)ACD/KOC (pH 5.5): 401.75; (8)ACD/KOC (pH 7.4): 401.75; (9)#H bond acceptors: 6; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 91.64 Å²; (13)Index of Refraction: 1.61; (14)Molar Refractivity: 49.06 cm³; (15)Molar Volume: 141.3 cm³; (16)Surface Tension: 59 dyne/cm; (17)Density: 1.532 g/cm³; (18)Flash Point: 161.2 °C; (19)Enthalpy of Vaporization: 56.36 kJ/mol; (20)Boiling Point: 343 °C at 760 mmHg; (21)Vapour Pressure: 0.000144 mmHg at 25 °C; (22)Melting Point: 114 °C.

When you are dealing with this chemical, you should be very careful. This chemical is irritating to eyes, respiratory system and skin. It is harmful by inhalation, in contact with skin and it is harmful if it is swallowed. Therefore, you should wear suitable protective clothing, gloves and eye/face protection. And in case of contact with eyes, you should 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-])c1cc(cc([N+]([O-])=O)c1Cl)C
(2) InChI: InChI=1/C7H5ClN2O4/c1-4-2-5(9(11)12)7(8)6(3-4)10(13)14/h2-3H,1H3
(3) InChIKey: JMDVARRGYWIJGZ-UHFFFAOYAQ