4-Chloro-3-nitrobenzoyl chloride

The Benzoyl chloride,4-chloro-3-nitro- with the CAS number 38818-50-7 is also called 3-Nitro-4-chlorobenzoylchloride. Both the systematic name and IUPAC name are 4-chloro-3-nitrobenzoyl chloride. Its molecular formula is C₇H₃Cl₂NO₃. The EINECS registry number is 254-133-6. This chemcial belongs to the following product categories: (1)Acid Halides; (2)Carbonyl Compounds; (3)Organic Building Blocks.

The properties of the Benzoyl chloride,4-chloro-3-nitro- are: (1)ACD/LogP: 2.68; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.68; (4)ACD/LogD (pH 7.4): 2.68; (5)ACD/BCF (pH 5.5): 63.71; (6)ACD/BCF (pH 7.4): 63.71; (7)ACD/KOC (pH 5.5): 680.84; (8)ACD/KOC (pH 7.4): 680.84; (9)#H bond acceptors: 4; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 62.89 Å²; (13)Index of Refraction: 1.602; (14)Molar Refractivity: 47.93 cm³; (15)Molar Volume: 139.6 cm³; (16)Polarizability: 19×10^-24cm³; (17)Surface Tension: 56.2 dyne/cm; (18)Enthalpy of Vaporization: 54.19 kJ/mol; (19)Vapour Pressure: 0.00103 mmHg at 25°C.

Preparation: This chemical can be prepared by 4-chloro-3-nitro-benzoic acid.This reaction needs reagent phosphorous pentachloride at temperature of 80 °C. The reaction time is 2.0 hours.

Uses: This chemical can react with piperazine to prepare 1,4-di-(4-chloro-3-nitrobenzoyl)piperazine. This reaction needs solvent benzene at ambient temperature. The reaction time is 5.0 hours. The yield is 83.6%.

While using this chemical, you should be very cautious. This chemical is harmful in contact with skin. It can cause burns. Therefore, you should take the following instructions. Firstly, you should wear suitable protective clothing, gloves and eye/face protection. Secondly in case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice. Thirdly you should take off immediately all contaminated clothing. Finally in case of accident or if you feel unwell, you should seek medical advice immediately (show the label whenever possible).

You can still convert the following datas into molecular structure:
(1)SMILES: O=[N+]([O-])c1cc(ccc1Cl)C(Cl)=O
(2)InChI: InChI=1/C7H3Cl2NO3/c8-5-2-1-4(7(9)11)3-6(5)10(12)13/h1-3H
(3)InChIKey: IWLGXPWQZDOMSB-UHFFFAOYAB