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CAS No.: | 121-51-7 |
---|---|
Name: | 3-Nitrobenzenesulfonyl chloride |
Article Data: | 47 |
Molecular Structure: | |
Formula: | C6H4ClNO4S |
Molecular Weight: | 221.621 |
Synonyms: | Benzenesulfonylchloride, m-nitro- (6CI,7CI,8CI);3-(Chlorosulfonyl)nitrobenzene;3-Nitrobenzene-1-sulfonyl chloride; |
EINECS: | 204-476-2 |
Density: | 1.606 g/cm3 |
Melting Point: | 61-62 °C(lit.) |
Boiling Point: | 341 °C at 760 mmHg |
Flash Point: | 160 °C |
Solubility: | decomposes in water |
Appearance: | light beige to yellow crystalline powder |
Hazard Symbols: | C |
Risk Codes: | 34-29-14 |
Safety: | 26-36/37/39-45-8 |
Transport Information: | UN 3261 8/PG 2 |
PSA: | 88.34000 |
LogP: | 3.12630 |
Conditions | Yield |
---|---|
With trichlorophosphate In sulfolane; acetonitrile at 68 - 72℃; for 0.666667h; | 95% |
With trichlorophosphate; N,N-dimethyl acetamide In sulfolane; acetonitrile at 68 - 72℃; for 0.25h; | 95% |
With N,N-dimethyl-formamide; trichlorophosphate In acetonitrile at 72 - 75℃; for 2h; | 92.6% |
Conditions | Yield |
---|---|
Stage #1: 3-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; | 86% |
Stage #1: 3-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; | 79.8% |
Conditions | Yield |
---|---|
With chlorosulfonic acid In chloroform at 0 - 20℃; | 82.23% |
With chlorosulfonic acid at 40 - 140℃; for 40.5h; | 56% |
With chlorosulfonic acid at 110 - 130℃; | 9% |
Conditions | Yield |
---|---|
With thionyl chloride; tris(bipyridine)ruthenium(II) dichloride hexahydrate In water; acetonitrile at 20℃; for 20h; Sealed tube; Irradiation; | 64% |
Conditions | Yield |
---|---|
With chlorosulfonic acid at 60℃; und schliesslich auf 180grad; |
Conditions | Yield |
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With sulfur dioxide; copper(l) chloride |
Conditions | Yield |
---|---|
With sulfuric acid; nitric acid |
Conditions | Yield |
---|---|
With phosphorus pentachloride |
Conditions | Yield |
---|---|
With chlorosulfonic acid at 25℃; Rate constant; E(activ.), var. temperatures; |
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Molecule structure of 3-Nitrobenzenesulfonyl chloride (CAS NO.121-51-7):
IUPAC Name: 3-Nitrobenzenesulfonyl chloride
Molecular Weight: 221.61826 g/mol
Molecular Formula: C6H4ClNO4S
Density: 1.606 g/cm3
Melting Point: 61-62 °C(lit.)
Boiling Point: 341 °C at 760 mmHg
Flash Point: 160 °C
Index of Refraction: 1.588
Molar Refractivity: 46.43 cm3
Molar Volume: 137.9 cm3
Surface Tension: 57.1 dyne/cm
Enthalpy of Vaporization: 56.15 kJ/mol
Vapour Pressure: 0.000164 mmHg at 25 °C
Water Solubility: decomposes
Sensitive: moisture sensitive
XLogP3: 1.3
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
Canonical SMILES: C1=CC(=CC(=C1)S(=O)(=O)Cl)[N+](=O)[O-]
InChI: InChI=1S/C6H4ClNO4S/c7-13(11,12)6-3-1-2-5(4-6)8(9)10/h1-4H
InChIKey: MWWNNNAOGWPTQY-UHFFFAOYSA-N
EINECS: 204-476-2
Product Categories: Intermediates of Dyes and Pigments;Benzene derivates;Organic Building Blocks;Sulfonyl Halides;Sulfur Compounds
3-Nitrobenzenesulfonyl chloride (CAS NO.121-51-7) is used as intermediate of dye and pharmaceutical.
Hazard Codes: C
Risk Statements: 34-29-14
R34:Causes burns.
R29:Contact with water liberates toxic gas.
R14 :Reacts violently with water.
Safety Statements: 26-36/37/39-45-8
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.)
S8:Keep container dry.
RIDADR: UN 3261 8/PG 2
WGK Germany: 3
F: 21
Hazard Note: Corrosive
HazardClass: 8
PackingGroup: II
3-Nitrobenzenesulfonyl chloride (CAS NO.121-51-7) is also named as 3-Nitrophenylsulfonyl chloride ; NSC 9806 ; m-Nitrobenzenesulfonyl chloride ; m-Nitrophenylsulfonyl chloride ; 3-Nitrobenzenesulphonyl chloride ; Benzenesulfonyl chloride, 3-nitro- ; Benzenesulfonyl chloride, m-nitro- (8CI) . 3-Nitrobenzenesulfonyl chloride (CAS NO.121-51-7) is light beige to yellow crystalline powder. It is soluble in hot alcohol, insoluble in water.