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| CAS No.: | 98-74-8 |
|---|---|
| Name: | 4-Nitrobenzenesulfonyl chloride |
| Article Data: | 55 |
| Molecular Structure: | |
|
|
|
| Formula: | C6H4ClNO4S |
| Molecular Weight: | 221.621 |
| Synonyms: | p-Nitrobenzenesulfonyl chloride;Benzenesulfonyl chloride, p-nitro- (8CI);p-Nitrophenylsulfonyl chloride;Benzenesulfonyl chloride, 4-nitro-;4-Nitrobenzenesulfonic acid chloride;4-Nitrobenzenesulphonyl chloride;4-Nitrobenzenesulfonylchloride;Benzenesulfonyl chloride, p-nitro-;p-Nitrobenzene sulfonyl chloride; |
| EINECS: | 202-697-9 |
| Density: | 1.606 g/cm3 |
| Melting Point: | 75 °C |
| Boiling Point: | 349.7 °C at 760 mmHg |
| Flash Point: | 165.3 °C |
| Solubility: | Insoluble in water |
| Appearance: | yellow to brown powder |
| Hazard Symbols: |
 C
|
| Risk Codes: | 34-52/53 |
| Safety: | 26-36/37/39-45-61 |
| Transport Information: | UN 3261 8/PG 2 |
| PSA: | 88.34000 |
| LogP: | 3.12630 |
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| Conditions | Yield |
|---|---|
| Stage #1: 4-nitro-aniline With hydrogenchloride; sodium nitrite In water at -5℃; for 0.166667h; Stage #2: With thionyl chloride; copper(l) chloride In water at -5 - 0℃; for 1.75h; | 99% |
| Stage #1: 4-nitro-aniline 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; | 81.7% |
| Stage #1: 4-nitro-aniline With hydrogenchloride; acetic acid Stage #2: With sodium nitrite In water at -10 - -5℃; for 0.75h; Stage #3: With hydrogenchloride; sulfur dioxide; acetic acid; copper(l) chloride In water at 10℃; for 0.5h; | 68% |
| With copper(I) chloride; hydrogenchloride; sulfur dioxide; acetic acid; sodium nitrite Multistep reaction; | |
| With tert.-butylnitrite; sulfur dioxide; N-benzyl-N,N,N-triethylammonium chloride; ethylene glycol; copper dichloride In dichloromethane; acetonitrile at 0 - 20℃; Automated synthesizer; |
| Conditions | Yield |
|---|---|
| With dihydrogen peroxide; zirconium(IV) chloride In water; acetonitrile at 25℃; for 0.0333333h; | 98% |
| With thionyl chloride; dihydrogen peroxide In water; acetonitrile at 25℃; for 0.0166667h; | 98% |
| With sulfuryl dichloride; potassium nitrate In acetonitrile at 0℃; for 1h; | 97% |
| Conditions | Yield |
|---|---|
| With dihydrogen peroxide; zirconium(IV) chloride In water; acetonitrile at 25℃; for 0.0166667h; | 96% |
| With N,N,N',N'-tetrachlorobenzene-1,3-disulphonamide; tetrabutyl-ammonium chloride; water In acetonitrile at 0 - 20℃; for 0.333333h; | 96% |
| With trichloroisocyanuric acid; tetrabutylammomium bromide; water In acetonitrile at 0 - 20℃; for 0.333333h; | 96% |
- 15119-62-7
1-acetylsulfanyl-4-nitro-benzene
- 98-74-8
4-Nitrobenzenesulfonyl chloride
| Conditions | Yield |
|---|---|
| With hydrogenchloride; N-chloro-succinimide In acetonitrile at 10℃; | 95.6% |
| Conditions | Yield |
|---|---|
| With sulfuryl dichloride; sodium sulfate In water; chlorobenzene | 95% |
| Conditions | Yield |
|---|---|
| With 2,2,4,4,6,6-hexachloro-1,3,5-triaza-2,4,6-triphosphorine; potassium chloride at 25℃; for 0.0333333h; Neat (no solvent); | 95% |
| Conditions | Yield |
|---|---|
| With copper(l) chloride; silver(l) oxide In acetic acid | 78% |
| With sulfur dioxide; copper(l) chloride | |
| With sulfur dioxide; copper(II) sulfate In acetic acid at 6 - 20℃; Yield given; |
| Conditions | Yield |
|---|---|
| With N-chloro-succinimide In water; acetonitrile at 35℃; for 0.25h; | A 62% B 30% |
| Conditions | Yield |
|---|---|
| With thionyl chloride; tris(bipyridine)ruthenium(II) dichloride hexahydrate In water; acetonitrile at 20℃; for 20h; Sealed tube; Irradiation; | 52% |
- 5153-67-3
nitrostyrene
- 100-05-0
4-nitrobenzenediazonium chloride
A
- 42604-84-2
1-Phenyl-2-nitroethyl-p-nitrophenylsulfon
B
- 98-74-8
4-Nitrobenzenesulfonyl chloride
| Conditions | Yield |
|---|---|
| With sulfur dioxide In acetic acid; acetone at 15 - 20℃; | A 45% B n/a |
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Chemistry
Molecule structure of 4-Nitrobenzenesulfonyl chloride (CAS NO.98-74-8):
IUPAC Name: 4-Nitrobenzenesulfonyl chloride
Molecular Weight: 221.61826 g/mol
Molecular Formula: C6H4ClNO4S
Density: 1.606 g/cm3
Melting Point: 75 °C
Boiling Point: 349.7 °C at 760 mmHg
Flash Point: 165.3 °C
Index of Refraction: 1.588
Molar Refractivity: 46.43 cm3
Molar Volume: 137.9 cm3
Polarizability: 18.4×10-24 cm3
Surface Tension: 57.1 dyne/cm
Enthalpy of Vaporization: 57.07 kJ/mol
Vapour Pressure: 9.33E-05 mmHg at 25 °C
Water Solubility: insoluble
Sensitive: moisture sensitive
XLogP3: 2.1
H-Bond Acceptor: 4
Rotatable Bond Count: 1
Exact Mass: 220.954956
MonoIsotopic Mass: 220.954956
Topological Polar Surface Area: 77.3
Heavy Atom Count: 13
Complexity: 283
Canonical SMILES: C1=CC(=CC=C1[N+](=O)[O-])S(=O)(=O)Cl
InChI: InChI=1S/C6H4ClNO4S/c7-13(11,12)6-3-1-5(2-4-6)8(9)10/h1-4H
InChIKey: JXRGUPLJCCDGKG-UHFFFAOYSA-N
EINECS: 202-697-9
Product Categories: Benzene derivatives; Benzene series; Phenyls & Phenyl-Het; Sulphonyl Chlorides; Phenyls & Phenyl-Het; Sulphonyl Chlorides; Organic Building Blocks; Sulfonyl Halides; Sulfur Compounds
Uses
4-Nitrobenzenesulfonyl chloride (CAS NO.98-74-8) is commonly used as a medicine and dyes intermediates.
Production
Mixed 60g 4, 4'-dinitro-diphenyl disulfide, 300ml concentrated hydrochloric acid and 60ml concentrated nitric acid, heated to 80 °C, which leads to chlorine reaction. At the end of the reaction, dump out the resulting chloride, washed with 80 °C water, get the crude, after acetic acid recrystallization may get 72g product.
Safety Profile
Hazard Codes: 
C
Risk Statement: 34-52/53
R34:Causes burns.
R52/53:Harmful to aquatic organisms, may cause long-term adverse effects in the aquatic environment.
Safety Statements: 26-36/37/39-45-61
S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
S36/37/39:Wear suitable protective clothing, gloves and eye/face protection.
S45:In case of accident or if you feel unwell, seek medical advice immediately (show the label whenever possible.)
S61:Avoid release to the environment. Refer to special instructions / safety data sheets.
RIDADR: UN 3261 8/PG 2
WGK Germany: 3
F: 21
Hazard Note: Corrosive/Moisture Sensitive
HazardClass: 8
PackingGroup: II
HS Code: 29049085
Specification
4-Nitrobenzenesulfonyl chloride (CAS NO.98-74-8) is also named as 4-Nitrobenzenesulfonic acid chloride ; 4-Nitrophenylsulfonyl chloride ; AI3-52248 ; NSC 13065 ; p-Nitrobenzenesulfonyl chloride ; p-Nitrophenylsulfonyl chloride . 4-Nitrobenzenesulfonyl chloride (CAS NO.98-74-8) is yellow to brown powder.