Basic information
- Standard SMILES
O=C(O)c1ccc(S(=O)(=O)Cl)cc1- InChIKey
PTCSSXYPZOFISK-UHFFFAOYSA-N- Molecular formula
- C7H5ClO4S
- Average molar mass
- 220.63 g/mol
- Monoisotopic mass
- 219.95970732
Names & identifiers
- Preferred name
- 4-(Chlorosulfonyl)benzoic acid
- IUPAC
- 4-chlorosulfonylbenzoic acid
- English name
- 4-(Chlorosulfonyl)benzoic acid
- Molecular formula
- C7H5ClO4S
- Molecular weight
- 220.63
Names & synonyms
4-(Chlorosulfonyl)benzoic acid10130-89-9Benzoic acid, 4-(chlorosulfonyl)-p-(Chlorosulfonyl)benzoic acid4-(Chlorosulphonyl)benzoic acidp-Carboxybenzenesulfonyl chlorideBenzoic acid, p-(chlorosulfonyl)-SW7ZBW2FWE4-Carboxybenzenesulfonyl chlorideEINECS 233-367-2NSC 191087NSC-191087
Show more names
AKOS BB-9471ClSO2C6H4COOHRARECHEM AL BO 05404-(CHLOROSULFONYL)BEOTAVA-BB BB70204309584-(Chlorsulfonyl)benzoesure4-(chlorosulfonyl)-benzoicaci
DTXSID50649604-CARBOXYPHENYLSULFONYL CHLORIDERefChem:515693DTXCID40326194-chlorosulfonylbenzoic acid(chlorosulfonyl)benzoic acidMFCD000074484-(chlorosulfonyl)-benzoic acid
Database identifiers
- CAS
10130-89-9- PubChem CID
- 82385
- DTXSID
DTXSID5064960- UNII
- SW7ZBW2FWE
- EC Number
- 233-367-2
- Nikkaji
- J227.060I
Properties
Computed structural properties
- XLogP
- 1.5
- Topological polar surface area
- 79.8 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 2
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 284
Physicochemical properties
- Melting point
- 230 °C · 230 °C
- Boiling point
- 379.1 · 379.1±25.0 °C(Predicted)
- Density
- 1.5116 · 1.5116 (estimate)
- storage temp.
- 2 · under inert gas (nitrogen or Argon) at 2-8°C
- solubility
- soluble in DMSO, Methanol
- pka
- 3.09 · 3.09±0.10(Predicted)
- form
- Powder
- color
- Off-white to beige
- Water Solubility
- Reacts with water.
- Sensitive
- Moisture Sensitive
- InChI
- 1S/C7H5ClO4S/c8-13(11,12)6-3-1-5(2-4-6)7(9)10/h1-4H,(H,9,10)
- InChIKey
- PTCSSXYPZOFISK-UHFFFAOYSA-N
- SMILES
- OC(=O)c1ccc(cc1)S(Cl)(=O)=O
- CAS DataBase Reference
- 10130 · 10130-89-9(CAS DataBase Reference)
- FDA UNII
- 7 ZBW2FWE · SW7ZBW2FWE
- EPA Substance Registry System
- 4 · Benzoic acid, 4-(chlorosulfonyl)- (10130-89-9)
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 5 · GHS05
- Signal word
- Danger
- Hazard statements
- 314 · H314
- Precautionary statements
- 260 · P260-P280-P303+P361+P353-P304+P340+P310-P305+P351+P338-P363
- PPE
- 3 · Eyeshields, Faceshields, Gloves, type P3 (EN 143) respirator cartridges
- Hazard Codes
- C
- Risk Statements
- 34 · 34-29-22
- Safety Statements
- 8 · 8-45-36/37/39-26
- RIDADR
- 3261 · 3261
- WGK Germany
- 3 · 3
- TSCA
- TSCA listed
- HazardClass
- 8 · 8
- PackingGroup
- II
- HS Code
- 29173990 · 29173990
- Storage Class
- 8 A · 8A - Combustible corrosive hazardous materials
- Hazard Classifications
- 1 B · Skin Corr. 1B
- Limited Quantities
- 1 Kg · 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
H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]
P260, P264, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P321, P363, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 47 reports by companies from 3 notifications to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesSkin Corr. 1B (100%)
Safety data
- PPE
- Eyeshields, Faceshields, Gloves, type P3 (EN 143) respirator cartridges
- wgk
- 3
- tsca
- TSCA listed
- ridadr
- 3261
- hs_code
- 29173990
- risk_code
- 34-29-22
- Signal word
- Danger
- Symbol(GHS)
- GHS05
- hazard_code
- C
- safety_code
- 8-45-36/37/39-26
- hazard_class
- 8
- Storage Class
- 8A - Combustible corrosive hazardous materials
- packing_group
- II
- Hazard statements
- H314
- Limited Quantities
- 1 Kg (2.2 lbs) (solid)
- Excepted Quantities
- Max Inner Pack (30g or 30ml) and Max Outer Pack (500g or 500ml)
- Hazard Classifications
- Skin Corr. 1B
- Precautionary statements
- P260-P280-P303+P361+P353-P304+P340+P310-P305+P351+P338-P363
Chemistry & industry
Uses & manufacturing
General Manufacturing InformationBenzoic acid, 4-(chlorosulfonyl)-: ACTIVE
Applications
Uses4-(Chlorosulfonyl)benzoic acid was used in the preparation of polymer bound transfer hydrogenation catalyst and 4-(carboxymethyl-sulfamoyl)-benzoyladenosine. It was also used as a reagent in the sulfonation of γ-cyclodextrin.
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers50 total
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