4-CHLORO-3-NITROCOUMARIN

The CAS register number of 2H-1-Benzopyran-2-one,4-chloro-3-nitro- is 38464-20-9. It also can be called as 3-Nitro-4-chlorocoumarin and the systematic name about this chemical is 4-chloro-3-nitro-2H-chromen-2-one. The molecular formula about this chemical is C₉H₄ClNO₄ and the molecular weight is 225.59. It belongs to the following product categories which include Coumarin; Building Blocks; Coumarins; CoumarinsHeterocyclic Building Blocks; Halogenated Heterocycles; Heterocyclic Building Blocks and so on.

Physical properties about 2H-1-Benzopyran-2-one,4-chloro-3-nitro- are: (1)ACD/LogP: 1.54; (2)#H bond acceptors: 5; (3)#Freely Rotating Bonds: 1; (4)Polar Surface Area: 72.12 Å²; (5)Index of Refraction: 1.642; (6)Molar Refractivity: 50.77 cm³; (7)Molar Volume: 140.4 cm³; (8)Polarizability: 20.12x10^-24cm³; (9)Surface Tension: 63.1 dyne/cm; (10)Density: 1.6 g/cm³; (11)Flash Point: 158.6 °C; (12)Enthalpy of Vaporization: 58.2 kJ/mol; (13)Boiling Point: 338.7 °C at 760 mmHg; (14)Vapour Pressure: 9.68E-05 mmHg at 25 °C.

Uses of 2H-1-Benzopyran-2-one,4-chloro-3-nitro-: it can be used to produce 4-hydroxy-3-nitro-chromen-2-one. This reaction will need reagents of Na₂S*9H₂O, AcONa*3H₂O and solvents of dimethylsulfoxide, aq. ethanol. The reaction time is 25 minutes with reaction temperature of 18 - 20 °C. The yield is about 88%.

When you are using this chemical, please be cautious about it as the following:
This chemical is irritating to eyes, respiratory system and skin and it may cause inflammation to the skin or other mucous membranes. If you want to use it, wear suitable protective clothing. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. It is slightly hazardous to water. It is not permitted that undiluted product or large quantities reach ground water, water course or sewage system. If no official permission, do not put materials into the permission surroundings. If you want to store it, you should keep the container tightly sealed in dry, cool places and it will not be decomposed in normal circumstances.

You can still convert the following datas into molecular structure:
(1)SMILES: [O-][N+](=O)C\1=C(/Cl)c2c(OC/1=O)cccc2
(2)InChI: InChI=1/C9H4ClNO4/c10-7-5-3-1-2-4-6(5)15-9(12)8(7)11(13)14/h1-4H
(3)InChIKey: OFLRQEKOAGDHKT-UHFFFAOYAJ
(4)Std. InChI: InChI=1S/C9H4ClNO4/c10-7-5-3-1-2-4-6(5)15-9(12)8(7)11(13)14/h1-4H
(5)Std. InChIKey: OFLRQEKOAGDHKT-UHFFFAOYSA-N