4-Chlorobenzenamine hydrochloride

NTP Carcinogenesis Studies (gavage): Clear Evidence: rat NTPTR*    National Toxicology Program Technical Report Series. (Research Triangle Park, NC 27709) No. NTP-TR-351 ,1989. ; (gavage); Some Evidence: mouse NTPTR*    National Toxicology Program Technical Report Series. (Research Triangle Park, NC 27709) No. NTP-TR-351 ,1989. . Reported in EPA TSCA Inventory.

The 4-Chlorophenylamine hydrochloride with cas registry number of 20265-96-7 has a systematic name which is called 4-chloroanilinium chloride. Its IUPAC name is called (4-chlorophenyl)azanium chloride. As a chemical, it has several superlist names which include Chloroaniline hydrochloride, p- and p-Chloroaniline hydrochloride. Its EINECS registry number is 243-656-5.

The Physical properties about this chemical are: (1)ACD/LogP: 1.76; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.74; (4)ACD/LogD (pH 7.4): 1.76; (5)ACD/BCF (pH 5.5): 12.35; (6)ACD/BCF (pH 7.4): 12.71; (7)ACD/KOC (pH 5.5): 208.7; (8)ACD/KOC (pH 7.4): 214.73; (9)#H bond acceptors: 1; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 1; (12)Flash Point: 89.5 °C; (13)Enthalpy of Vaporization: 46.87 kJ/mol; (14)Boiling Point: 232 °C at 760 mmHg; (15)Vapour Pressure: 0.0605 mmHg at 25°C.

Uses of 4-Chlorophenylamine hydrochloride: It is a useful organic intermediate. For example, it can react with N-acetyl-anthranilonitrile to give 3-(4-chloro-phenyl)-2-methyl-3H-quinazolin-4-one. In this reaction, it will need reagent P₂O₅ and N, N-dimethylcyclohexylamine hydrochloride and solvent water with reaction temperature 180 ℃. The reaction time will last 35 min. you will get 50% yield.

When you are using this chemical, please be cautious about it as the following:
This chemical is toxic by inhalation, in contact with skin and if swallowed. Suspected carcinogen with carcinogenic data. Mutation data reported. When heated to decomposition it emits toxic vapors of NO_x, HCl, and Cl^-. Therefore, when you are using it, Wear suitable protective clothing and gloves. If you feel unwell, seek medical advice immediately (show label where possible). After use it, avoid release to the environment for it is also very toxic to aquatic organisms, may cause long-term adverse effects in the aquatic environment. This material and/or its container must be disposed of as hazardous waste.

You can still convert the following datas into molecular structure:
(1)SMILES: [Cl-].Clc1ccc(cc1)[NH3+];
(2)InChI: InChI=1/C6H6ClN.ClH/c7-5-1-3-6(8)4-2-5;/h1-4H,8H2;1H;
(3)InChIKey: ISJBQSJDQZLCSF-UHFFFAOYAC