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CAS No.: | 133-74-4 |
---|---|
Name: | 5-Chloroorthanilic acid |
Article Data: | 15 |
Molecular Structure: | |
Formula: | C6H6ClNO3S |
Molecular Weight: | 207.638 |
Synonyms: | 1-Amino-4-chloro-2-benzenesulfonicacid;2-Amino-5-chlorobenzenesulfonic acid;4-Chloroaniline-2-sulfonic acid;p-Chloroaniline-o-sulfonic acid; |
EINECS: | 205-119-3 |
Density: | 1.642 g/cm3 |
Melting Point: | >300 °C |
Solubility: | 3130 mg/L at 0 °C in water |
Hazard Symbols: | T,N |
Risk Codes: | R23/24/25; R33; R51/53 |
PSA: | 88.77000 |
LogP: | 2.83090 |
Conditions | Yield |
---|---|
With [RuCl(P(C6H5)3)2(O(C6H4)NCH(C4H3N))]; bromamine B; sodium hydroxide In water; acetonitrile at 39.84℃; for 5.5h; | 95% |
Conditions | Yield |
---|---|
With sulfuric acid for 0.05h; microwave irradiation; | 87% |
With sulfuric acid at 170 - 180℃; for 5h; | 60% |
With diphenyl sulphone; sulfuric acid |
(4-chloro-phenyl)-amidosulfuric acid
2-amino-5-chlorobenzenesulfonic acid
Conditions | Yield |
---|---|
at 200℃; Beim Erhitzen der N-<4-chlor-phenyl>-sulfamidsauren Salze; |
4-chloro-aniline
A
4-chloroaniline-3-sulfonic acid
B
2-amino-5-chlorobenzenesulfonic acid
Conditions | Yield |
---|---|
With sulfuric acid |
Conditions | Yield |
---|---|
With sulfuric acid at 180℃; | |
With sulfuric acid at 140 - 170℃; |
sulfuric acid
N-(4-chlorophenyl)acetamide
2-amino-5-chlorobenzenesulfonic acid
Conditions | Yield |
---|---|
at 180℃; |
Conditions | Yield |
---|---|
Hydrolysis; |
Conditions | Yield |
---|---|
at 230℃; |
thiophene
sulfuric acid
4-chloro-aniline
2-amino-5-chlorobenzenesulfonic acid
2-amino-5-chlorobenzenesulfonic acid
Conditions | Yield |
---|---|
Stage #1: 2-amino-5-chlorobenzenesulfonic acid With hydrogenchloride; sodium nitrite In water at 5℃; for 0.25h; Cooling with ice; Stage #2: With hydrogenchloride; copper; sodium carbonate In water at 0 - 25℃; for 0.5h; Reagent/catalyst; Solvent; Cooling with ice; | 77% |
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This chemical is called 5-Chloroorthanilic acid, and its systematic name is 2-Amino-5-chlorobenzenesulphonic acid. With the molecular formula of C6H6ClNO3S, its molecular weight is 207.63. The CAS registry number of this chemical is 133-74-4, and its product categories are Amines; Phenyls & Phenyl-Het; Phenyls & Phenyl-Het.
Other characteristics of the 5-Chloroorthanilic acid can be summarised as followings: (1)ACD/LogP: 1.28; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -2.22; (4)ACD/LogD (pH 7.4): -2.22; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 4; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 54.99 Å2; (13)Index of Refraction: 1.639; (14)Molar Refractivity: 45.54 cm3; (15)Molar Volume: 126.4 cm3; (16)Polarizability: 18.05×10-24cm3; (17)Surface Tension: 69.7 dyne/cm; (18)Density: 1.642 g/cm3.
Preparation of this chemcial: The 5-Chloroorthanilic acid could be obtained the reactant of 4-chloro-aniline, the reagent of aq. H2SO4, and the yield is 87 %. In addition, this reaction should be taken for 3 minutes with the microwave irradiation.
You can still convert the following datas into molecular structure:
1.SMILES: Clc1cc(c(N)cc1)S(=O)(=O)O
2.InChI: InChI=1/C6H6ClNO3S/c7-4-1-2-5(8)6(3-4)12(9,10)11/h1-3H,8H2,(H,9,10,11)
3.InChIKey: ZCGVPUAAMCMLTM-UHFFFAOYAY
4.Std. InChI: InChI=1S/C6H6ClNO3S/c7-4-1-2-5(8)6(3-4)12(9,10)11/h1-3H,8H2,(H,9,10,11)
5.Std. InChIKey: ZCGVPUAAMCMLTM-UHFFFAOYSA-N