Basic information
- CAS
2386-60-9- Standard SMILES
CCCCS(=O)(=O)Cl- InChIKey
WEDIIKBPDQQQJU-UHFFFAOYSA-N- Molecular formula
- C4H9ClO2S
- Average molar mass
- 156.63 g/mol
- Monoisotopic mass
- 156.00117821
Names & identifiers
- Preferred name
- 1-Butanesulfonyl chloride
- IUPAC
- butane-1-sulfonyl chloride
- English name
- 1-Butanesulfonyl chloride
- Molecular formula
- C4H9ClO2S
- Molecular weight
- 156.63
Names & synonyms
1-Butanesulfonyl chloride2386-60-9Butane-1-sulfonyl chlorideButylsulfonyl chlorideButanesulfonyl chloride1-Butylsulfonyl chloriden-Butanesulphonyl chloriden-Butanesulfonyl chlorideDTXSID3044883NSC 8027EINECS 219-204-8BRN 1748742
Show more names
1-ButanesuLButylsulfonylButylsulfonylchlorideBUTANESULFONYLCHLORIDEButanesulphonyl chlorideN-BUTYLSULFONYL CHLORIDE1-(Chlorosulphonyl)butane
UNII-63US19408HNSC-802763US19408HDTXCID10248831Butylsulfonyl chloridenButanesulphonyl chlorideRefChem:75209Butane1sulphonyl chloride
Database identifiers
- CAS
2386-60-9- PubChem CID
- 75430
- DTXSID
DTXSID3044883- ChEMBL
CHEMBL3184302- UNII
- 63US19408H
- EC Number
- 219-204-8
- Nikkaji
- J192.723J
Properties
Computed structural properties
- XLogP
- 1.6
- Topological polar surface area
- 42.5 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 3
- Heavy atoms
- 8
- Formal charge
- 0
- Complexity
- 133
Experimental & physicochemical properties
Chemical ClassesToxic Gases & Vapors -> Acid Halides
SpringerMaterials PropertiesBoiling point
Vapor Pressure0.5 [mmHg]
Physical DescriptionColorless, light yellow, or light orange liquid; [Acros Organics MSDS]
Physicochemical properties
- Melting point
- -29 °C · -29°C
- Boiling point
- 80 · 80-81 °C/9 mmHg (lit.)
- Density
- 1.208 g/mL · 1.208 g/mL at 25 °C (lit.)
- vapor pressure
- 0.5 mm · 0.5 mm Hg ( 20 °C)
- refractive index
- 20 · n20/D 1.454(lit.)
- Flash point
- 175 °F · 175 °F
- form
- Liquid
- color
- Clear colorless to light yellow or light orange
- Water Solubility
- DECOMPOSES
- Sensitive
- Moisture Sensitive
- BRN
- 1748742 · 1748742
- InChI
- 1S/C4H9ClO2S/c1-2-3-4-8(5,6)7/h2-4H2,1H3
- InChIKey
- WEDIIKBPDQQQJU-UHFFFAOYSA-N
- SMILES
- CCCCS(Cl)(=O)=O
- CAS DataBase Reference
- 2386 · 2386-60-9(CAS DataBase Reference)
- EWG's Food Scores
- 1 · 1
- FDA UNII
- 63 US19408H · 63US19408H
- NIST Chemistry Reference
- 1 · 1-Butanesulfonyl chloride(2386-60-9)
- EPA Substance Registry System
- 1 · 1-Butanesulfonyl chloride (2386-60-9)
- UNSPSC Code
- 12352100 · 12352100
- Symbol(GHS)
- 7 · GHS07,GHS05,GHS08
- Signal word
- Danger
- Hazard statements
- 227 · H227-H290-H341-H314-H335-H318
- Precautionary statements
- 261 · P261-P280-P305+P351+P338-P310-P210e-P260h-P303+P361+P353-P501a-P201-P202-P210-P234-P260-P264-P301+P330+P331+P310-P303+P361+P353+P310+P363-P304+P340+P310-P305+P351+P338+P310-P308+P313-P370+P378-P390-P403+P235-P405-P406-P501
- target organs
- Respiratory system
- PPE
- Faceshields, Gloves, Goggles, type ABEK (EN14387) respirator filter
- Hazard Codes
- C
- Risk Statements
- 34 · 34-36/37
- Safety Statements
- 26 · 26-36/37/39-45
- RIDADR
- 3265 · UN 3265 8/PG 2
- WGK Germany
- 3 · 3
- RTECS
- 5950000 · EK5950000
- F
- 10 · 10-19-21
- TSCA
- TSCA listed
- HazardClass
- 8 · 8
- PackingGroup
- II
- HS Code
- 29049090 · 29049090
- Storage Class
- 8 A · 8A - Combustible corrosive hazardous materials
- Hazard Classifications
- 1 Skin · Eye Dam. 1Skin Corr. 1BSTOT SE 3
- Toxicity
- 50 · mouse,LD50,intraperitoneal,> 100mg/kg (100mg/kg),Nature. Vol. 174, Pg. 737, 1954.
- Limited Quantities
- 1 L · 1.0 L (0.3 gallons) (liquid) or 1 Kg (2.2 lbs) (solid)
- Excepted Quantities
- Max Inner Pack (30g or 30ml) and Max Outer Pack (500g or 500ml)
Safety & regulation
GHS classification
GHS Classification
Danger
H302 (43.2%): Harmful if swallowed [Warning Acute toxicity, oral]
P260, P261, P264, P270, P271, P280, P284, P301+P317, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P319, P320, P321, P330, P363, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 81 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazards SummaryIntraperitoneal LD50 (mouse) > 100 mg/kg; [RTECS] Reacts with water evolving toxic gas; Causes burns and lachrymation; [Acros Organics MSDS] See Ethanesulfonylchloride, 2-chloro-.
Hazard Classes and CategoriesAcute Tox. 4 (43.2%)
Toxicology
Adverse EffectsDermatotoxin - Skin burns.
Safety data
- F
- 10-19-21
- PPE
- Faceshields, Gloves, Goggles, type ABEK (EN14387) respirator filter
- wgk
- 3
- tsca
- TSCA listed
- rtecs
- EK5950000
- ridadr
- UN 3265 8/PG 2
- hs_code
- 29049090
- Toxicity
- mouse,LD50,intraperitoneal,> 100mg/kg (100mg/kg),Nature. Vol. 174, Pg. 737, 1954.
- risk_code
- 34-36/37
- Signal word
- Danger
- Symbol(GHS)
- GHS07,GHS05,GHS08
- hazard_code
- C
- safety_code
- 26-36/37/39-45
- hazard_class
- 8
- Storage Class
- 8A - Combustible corrosive hazardous materials
- packing_group
- II
- target organs
- Respiratory system
- Hazard statements
- H227-H290-H341-H314-H335-H318
- Limited Quantities
- 1.0 L (0.3 gallons) (liquid) or 1 Kg (2.2 lbs) (solid)
- Excepted Quantities
- Max Inner Pack (30g or 30ml) and Max Outer Pack (500g or 500ml)
- Hazard Classifications
- Eye Dam. 1Skin Corr. 1BSTOT SE 3
- Precautionary statements
- P261-P280-P305+P351+P338-P310-P210e-P260h-P303+P361+P353-P501a-P201-P202-P210-P234-P260-P264-P301+P330+P331+P310-P303+P361+P353+P310+P363-P304+P340+P310-P305+P351+P338+P310-P308+P313-P370+P378-P390-P403+P235-P405-P406-P501
Chemistry & industry
Uses & manufacturing
General Manufacturing Information1-Butanesulfonyl chloride: ACTIVE
Applications
Description1-Butanesulfonyl chloride is an antimicrobial agent that inhibits the production of inflammatory substances. It has been shown to inhibit acetylcholinesterase activity and the growth of cancer cells in vitro. 1-Butanesulfonyl chloride is a cross-linking agent that can be used to produce amides, which are used as pharmaceutical preparations for treating inflammatory diseases.
Uses1-Butanesulfonyl chloride has been used in the preparation of:ethyl 2-(1-butanesulfonamido)pent-4-yn-l-oate1-butanesulfonamid-N,N′-1,2-ethanediylbis1-butanesulfonamide-N,N′-1,3-propanediylbis
General Description1-Butanesulfonyl chloride is a clear, colourless to pale yellow liquid with a pungent odour, primarily used as a chemical intermediate in organic synthesis. It is a highly reactive sulfonyl chloride derivative, commonly employed in the production of sulphonamide drugs, pharmaceutical formulations and active pharmaceutical ingredients (APIs).
Upstream & downstream products
Downstream products
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Related reactions
215 records
Compound notes
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