Product Name

  • Name

    Sodium 1-heptanesulfonate

  • EINECS 245-210-5
  • CAS No. 22767-50-6
  • Article Data3
  • CAS DataBase
  • Density 1.017 g/cm
  • Solubility soluble in water
  • Melting Point >300 °C(lit.)
  • Formula C7H15NaO3S
  • Boiling Point
  • Molecular Weight 202.25
  • Flash Point
  • Transport Information
  • Appearance White, odourless powder or crystals
  • Safety 37/39-26-36/37-36
  • Risk Codes 36/37/38-43
  • Molecular Structure Molecular Structure of 22767-50-6 (Sodium 1-heptanesulfonate)
  • Hazard Symbols IrritantXi
  • Synonyms Sodium-1-heptane sulfonate;1-Heptanesulfonicacid, sodium salt (8CI,9CI);Heptylsulfonic acid sodium salt;Sodium1-heptanesulfonate;Sodium heptanesulfonate;Sodium n-heptylsulfonate;
  • PSA 65.58000
  • LogP 2.58280

Synthetic route

1-Chloroheptane
629-06-1

1-Chloroheptane

sodium heptanesulfonate
22767-50-6

sodium heptanesulfonate

Conditions
ConditionsYield
With water; sodium sulfite at 200℃;
1-Bromoheptane
629-04-9

1-Bromoheptane

sodium heptanesulfonate
22767-50-6

sodium heptanesulfonate

Conditions
ConditionsYield
With sodium sulfite In water for 24h; Heating;
n-heptane
142-82-5

n-heptane

sodium heptanesulfonate
22767-50-6

sodium heptanesulfonate

Conditions
ConditionsYield
Stage #1: n-heptane With P25; sulfur dioxide; oxygen for 5h; Irradiation;
Stage #2: With sodium hydroxide In methanol Mechanism; Reagent/catalyst; Solvent; chemoselective reaction;		600 mg
choline chloride
67-48-1

choline chloride

sodium heptanesulfonate
22767-50-6

sodium heptanesulfonate

choline heptanesulfonate

choline heptanesulfonate

Conditions
ConditionsYield
In chloroform at 20℃; for 5h;95%
sodium heptanesulfonate
22767-50-6

sodium heptanesulfonate

heptanesulfonyl chloride
927-92-4

heptanesulfonyl chloride

Conditions
ConditionsYield
With thionyl chloride In benzene for 4h; Heating;
With phosphorus pentachloride at 140℃; for 0.75h; Neat (no solvent);
With oxalyl dichloride; N,N-dimethyl-formamide In dichloromethane at 20℃; for 1h;
With thionyl chloride Reflux; Inert atmosphere;
With thionyl chloride for 6h; Reflux; Inert atmosphere;
sodium heptanesulfonate
22767-50-6

sodium heptanesulfonate

heptane-1-sulfonic acid (2-oxo-tetrahydro-furan-3-yl)-amide
797059-78-0

heptane-1-sulfonic acid (2-oxo-tetrahydro-furan-3-yl)-amide

Conditions
ConditionsYield
Multi-step reaction with 2 steps
1: thionyl chloride / benzene / 4 h / Heating
2: 1,8-diazabicyclo[5.4.0]-undec-7-ene; 4-dimethylaminopyridine / CH2Cl2 / 24 h / 20 °C
View Scheme
bis(ethylenediamine)palladium(II) dibromide

bis(ethylenediamine)palladium(II) dibromide

bromine
7726-95-6

bromine

sodium heptanesulfonate
22767-50-6

sodium heptanesulfonate

[Pd(ethylenediamine)2][PdBr2(ethylenediamine)](heptylsulfonate)4*2H2O

[Pd(ethylenediamine)2][PdBr2(ethylenediamine)](heptylsulfonate)4*2H2O

Conditions
ConditionsYield
In water Br2 gas diffused to aq. soln. contg. C7H15SO3Na and Pd complex;
...Expand
sodium heptanesulfonate
22767-50-6

sodium heptanesulfonate

N-(3-(5-(3'-O-Acetyl-2'-deoxyuridine))prop-2-ynyl)heptane-1-sulfonamide
1311414-38-6

N-(3-(5-(3'-O-Acetyl-2'-deoxyuridine))prop-2-ynyl)heptane-1-sulfonamide

Conditions
ConditionsYield
Multi-step reaction with 3 steps
1: thionyl chloride / Reflux; Inert atmosphere
2: triethylamine / dichloromethane / 0 - 20 °C / Inert atmosphere
3: copper(l) iodide; tetrakis(triphenylphosphine) palladium(0); N-ethyl-N,N-diisopropylamine / N,N-dimethyl-formamide / 20 °C / Inert atmosphere
View Scheme
sodium heptanesulfonate
22767-50-6

sodium heptanesulfonate

N-(3-(5-(2'-deoxyuridine-5'-monophosphate))prop-2-ynyl)heptane-1-sulfonamide disodium salt

N-(3-(5-(2'-deoxyuridine-5'-monophosphate))prop-2-ynyl)heptane-1-sulfonamide disodium salt

Conditions
ConditionsYield
Multi-step reaction with 5 steps
1.1: thionyl chloride / Reflux; Inert atmosphere
2.1: triethylamine / dichloromethane / 0 - 20 °C / Inert atmosphere
3.1: copper(l) iodide; tetrakis(triphenylphosphine) palladium(0); N-ethyl-N,N-diisopropylamine / N,N-dimethyl-formamide / 20 °C / Inert atmosphere
4.1: pyridine; pyridinium β-cyanoethyl phosphate; dicyclohexyl-carbodiimide / 48 h / 20 °C / Inert atmosphere
5.1: water; sodium hydroxide / 0.08 h / 100 °C
5.2: Dowex 50-WX8 (Na+ form)
View Scheme
sodium heptanesulfonate
22767-50-6

sodium heptanesulfonate

C21H32N3O11PS

C21H32N3O11PS

Conditions
ConditionsYield
Multi-step reaction with 4 steps
1: thionyl chloride / Reflux; Inert atmosphere
2: triethylamine / dichloromethane / 0 - 20 °C / Inert atmosphere
3: copper(l) iodide; tetrakis(triphenylphosphine) palladium(0); N-ethyl-N,N-diisopropylamine / N,N-dimethyl-formamide / 20 °C / Inert atmosphere
4: pyridine; pyridinium β-cyanoethyl phosphate; dicyclohexyl-carbodiimide / 48 h / 20 °C / Inert atmosphere
View Scheme
sodium heptanesulfonate
22767-50-6

sodium heptanesulfonate

benzoyl isocyanate
4461-33-0

benzoyl isocyanate

benzoylcarbamic heptane-1-sulfonic anhydride

benzoylcarbamic heptane-1-sulfonic anhydride

Conditions
ConditionsYield
In toluene Schlenk technique; Inert atmosphere; Reflux;293 mg

Sodium 1-heptanesulfonate Chemical Properties

IUPAC Name: Sodium heptane-1-sulfonate 
Following is the structure of 1-Heptanesulfonic acid,sodium salt (1:1) (CAS NO.22767-50-6):
                      
Empirical Formula: C7H15NaO3S
Molecular Weight: 202.247 
EINECS: 245-210-5 
Density 1.017 g/cm3
Melting point: >300 °C(lit.)
Water solubility: soluble 
Appearance of 1-Heptanesulfonic acid,sodium salt (1:1) (CAS NO.22767-50-6): White crystalline powder
Product Categories of 1-Heptanesulfonic acid,sodium salt (1:1) (CAS NO.22767-50-6): Alkyl Aryl Sodium Sulfonate Series; Analytical Chemistry; HPLC Ion-Pair Reagents for Basic Samples; Ion-Pair Reagents for HPLC; Ion-pair Reagents
Canonical SMILES: CCCCCCCS(=O)(=O)[O-].[Na+]
InChI: InChI=1S/C7H16O3S.Na/c1-2-3-4-5-6-7-11(8,9)10;/h2-7H2,1H3,(H,8,9,10);/q;+1/p-1
InChIKey: REFMEZARFCPESH-UHFFFAOYSA-M

Sodium 1-heptanesulfonate Toxicity Data With Reference

 1-Heptanesulfonic acid,sodium salt (1:1) (CAS NO.22767-50-6) hasn't been listed as a carcinogen by ACGIH, IARC, NTP, or CA Prop 65. And the toxicological properties have not been fully investigated.

Sodium 1-heptanesulfonate Safety Profile

Hazard Codes: IrritantXi
Risk Statements: 36/37/38-43 
R36/37/38:Irritating to eyes, respiratory system and skin. 
R43:May cause sensitization by skin contact.
Safety Statements: 37/39-26-36/37-36 
S37/39:Wear suitable gloves and eye/face protection. 
S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. 
S36/37:Wear suitable protective clothing and gloves. 
S36:Wear suitable protective clothing.
WGK Germany: 3
F: 8-10
HS Code: 29041000

Sodium 1-heptanesulfonate Specification

 1-Heptanesulfonic acid,sodium salt (1:1) , its cas register number is 22767-50-6. It also can be called  Sodium 1-heptanesulfonate ; and 1-Heptanesulfonic acid sodium salt .
1-Heptanesulfonic acid,sodium salt (1:1) (CAS NO.22767-50-6) is hazardous, so the first aid measures and others should be known. Such as: When on the skin: first, should flush skin with plenty of water immediately for at least 15 minutes while removing contaminated clothing. Secondly, get medical aid. Or in the eyes: Flush eyes with plenty of water for at least 15 minutes, occasionally lifting the upper and lower eyelids. Then get medical aid soon. While, it's inhaled: Remove from exposure and move to fresh air immediately. Give artificial respiration while not breathing. When breathing is difficult, give oxygen. And as soon as to get medical aid. Then you have the ingesting of the product : Wash mouth out with water, and get medical aid immediately.
 1-Heptanesulfonic acid,sodium salt (1:1) (CAS NO.22767-50-6) could be stable under normal temperatures and pressures. It should avoid the condition like incompatible materials. It is not compatible with strong oxidizing agents. And also prevent it to broken down into hazardous decomposition products: carbon monoxide,  oxides of sulfur, carbon dioxide, sodium oxide. However, its hazardous polymerization will not occur. In addition, it should be stored in a cool, dry place, or stored in a tightly closed container.

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