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CAS No.: | 10130-89-9 |
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Name: | Benzoic acid,4-(chlorosulfonyl)- |
Article Data: | 16 |
Molecular Structure: | |
Formula: | C7H5ClO4S |
Molecular Weight: | 220.633 |
Synonyms: | Benzoicacid, p-(chlorosulfonyl)- (6CI,7CI,8CI);4-Carboxybenzenesulfonyl chloride;4-Carboxyphenylsulfonyl chloride;NSC191087;p-(Chlorosulfonyl)benzoic acid;p-Carboxybenzenesulfonyl chloride; |
EINECS: | 233-367-2 |
Density: | 1.591g/cm3 |
Melting Point: | 230 °C |
Boiling Point: | 379.1 °C at 760 mmHg |
Flash Point: | 183.1 °C |
Solubility: | Reacts with water. |
Appearance: | off-white to beige powder |
Hazard Symbols: | C |
Risk Codes: | 34-29-22 |
Safety: | 8-45-36/37/39-26 |
Transport Information: | UN 3261 |
PSA: | 79.82000 |
LogP: | 2.39310 |
potassium p-carboxybenzenesulfonate
p-carboxyphenylsulfonyl chloride
Conditions | Yield |
---|---|
With chlorosulfonic acid at 20 - 30℃; | 92% |
With chlorosulfonic acid for 6h; | 81% |
With chlorosulfonic acid at 30℃; |
4-amino-benzoic acid
p-carboxyphenylsulfonyl chloride
Conditions | Yield |
---|---|
Stage #1: 4-amino-benzoic acid With hydrogenchloride In water at 30 - 50℃; for 1h; Sandmeyer reaction; Stage #2: With sodium nitrite In water at -5 - 0℃; for 0.916667h; Sandmeyer reaction; Stage #3: With thionyl chloride; water; copper(l) chloride at -5 - 0℃; for 2.83333h; Sandmeyer reaction; | 81.1% |
4-(aminosulfonyl)-benzoic acid
p-carboxyphenylsulfonyl chloride
Conditions | Yield |
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With pyrylium tetrafluoroborate; magnesium chloride In tert-butyl alcohol at 60℃; for 3h; | 69% |
p-toluenesulfonyl chloride
p-carboxyphenylsulfonyl chloride
Conditions | Yield |
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With chromium(VI) oxide; acetic anhydride; acetic acid at 20 - 40℃; for 2h; | 55% |
With ozone; cobalt(III) acetate In acetic acid at 100℃; for 6h; Product distribution; other time, other concentration of catalyzator; | |
With chromium(VI) oxide; acetic anhydride; acetic acid at 40 - 45℃; |
toluene-4-sulfonic acid
p-carboxyphenylsulfonyl chloride
Conditions | Yield |
---|---|
Stage #1: toluene-4-sulfonic acid With potassium permanganate; potassium hydroxide In water at 80℃; Stage #2: With chlorosulfonic acid at 25℃; for 2h; | 20% |
Multi-step reaction with 2 steps 1: potassium hydroxide; potassium permanganate; water / Reflux 2: chlorosulfonic acid / 6 h View Scheme |
4-carboxybenzenediazonium chloride
p-carboxyphenylsulfonyl chloride
Conditions | Yield |
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With sulfur dioxide; copper(l) chloride |
Conditions | Yield |
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at 100℃; wasserfreie Mononatriumsalz; |
p-carboxyphenylsulfonyl chloride
Conditions | Yield |
---|---|
With chlorosulfonic acid at 100℃; |
p-carboxyphenylsulfonyl chloride
Conditions | Yield |
---|---|
With phosphorus pentachloride |
benzoic acid
p-carboxyphenylsulfonyl chloride
Conditions | Yield |
---|---|
With chlorosulfonic acid at 120℃; for 1h; Inert atmosphere; |
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The 4-(Chlorosulfonyl)benzoic acid, with the CAS registry number 10130-89-9 and EINECS registry number 233-367-2, has the systematic name of 4-(chlorosulfonyl)benzoic acid. It belongs to the following product categories: Organic Building Blocks; Sulfonyl Halides; Sulfur Compounds. And the molecular formula of the chemical is C7H5ClO4S.
The characteristics of 4-(Chlorosulfonyl)benzoic acid are as followings: (1)ACD/LogP: 2.12; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.22; (4)ACD/LogD (pH 7.4): -1.01; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1.55; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 4; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 68.82 Å2; (13)Index of Refraction: 1.588; (14)Molar Refractivity: 46.67 cm3; (15)Molar Volume: 138.6 cm3; (16)Polarizability: 18.5×10-24cm3; (17)Surface Tension: 58 dyne/cm; (18)Density: 1.591 g/cm3; (19)Flash Point: 183.1 °C; (20)Enthalpy of Vaporization: 66.15 kJ/mol; (21)Boiling Point: 379.1 °C at 760 mmHg; (22)Vapour Pressure: 2.02E-06 mmHg at 25°C.
Uses of 4-(Chlorosulfonyl)benzoic acid: It can react with dimethylamine to produce 4-dimethylsulfamoyl-benzoic acid. This reaction will need reagent H2O, and the yield is about 99%.
You should be cautious while dealing with this chemical. It may cause burns, and will liberate toxic gas if contact with water. It also harmful if swallowed. Therefore, you had better take the following instructions: Keep container dry; Wear suitable protective clothing, gloves and eye/face protection; In case of contacting with eyes, rinse immediately with plenty of water and seek medical advice; In case of accident or if you feel unwell, seek medical advice immediately (show label where possible).
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=S(Cl)(=O)c1ccc(C(=O)O)cc1
(2)InChI: InChI=1/C7H5ClO4S/c8-13(11,12)6-3-1-5(2-4-6)7(9)10/h1-4H,(H,9,10)
(3)InChIKey: PTCSSXYPZOFISK-UHFFFAOYAT