Basic information
- Standard SMILES
O=C(O)c1cccc(S(=O)(=O)Cl)c1- InChIKey
LMRKXSDOAFUINK-UHFFFAOYSA-N- Molecular formula
- C7H5ClO4S
- Average molar mass
- 220.63 g/mol
- Monoisotopic mass
- 219.95970732
Names & identifiers
- Preferred name
- Benzoic acid, 3-(chlorosulfonyl)-
- IUPAC
- 3-chlorosulfonylbenzoic acid
- English name
- 3-(Chlorosulfonyl)benzoic acid
- Molecular formula
- C7H5ClO4S
- Molecular weight
- 220.63
Names & synonyms
3-(Chlorosulfonyl)benzoic acid4025-64-3Benzoic acid, 3-(chlorosulfonyl)-m-Chlorosulfonylbenzoic acidm-(Chlorosulfonyl)benzoic acidEINECS 223-692-8NSC 23778NSC 44616DTXSID7063269RefChem:118389DTXCID8039742LMRKXSDOAFUINK-UHFFFAOYSA-N
Show more names
AKOS BB-9469AKOS BBS-00006994RARECHEM AL BO 0793TIMTEC-BB SBB0033513-(Chlorosulfonyl)be3-Chlorosulfony benzoic acid3-(chlorosulfonyl)-benzoicaci3-(CHLOROSULPHONYL)BENZOIC ACIDM-(CHLOROSULFONYL) BENZOIC ACID
3-chlorosulfonylbenzoic acid3-Carboxybenzenesulfonyl chloride3-Carboxyphenylsulfonyl chloride3-(Chlorosulfonyl)benzoicAcidMFCD00024877Benzoic acid, m-(chlorosulfonyl)-NSC-23778NSC-44616
Database identifiers
- CAS
4025-64-3- PubChem CID
- 77641
- DTXSID
DTXSID7063269- UNII
- 4RW5YD52LZ
- EC Number
- 223-692-8
- Nikkaji
- J217.836B
Properties
Computed structural properties
- XLogP
- 1.4
- 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
- 292
Experimental & physicochemical properties
SpringerMaterials PropertiesNuclear quadrupole resonance spectroscopy
Physicochemical properties
- Melting point
- 128 · 128-130 °C(lit.)
- Boiling point
- 402.5 · 402.5±28.0 °C(Predicted)
- Density
- 1.591 · 1.591±0.06 g/cm3(Predicted)
- storage temp.
- Keep in dark place,Sealed in dry,Room Temperature
- solubility
- soluble in Methanol
- form
- powder to crystal
- pka
- 3 · 3.00±0.10(Predicted)
- color
- White to Brown
- Sensitive
- Moisture Sensitive
- BRN
- 2645465 · 2645465
- InChI
- 1S/C7H5ClO4S/c8-13(11,12)6-3-1-2-5(4-6)7(9)10/h1-4H,(H,9,10)
- InChIKey
- LMRKXSDOAFUINK-UHFFFAOYSA-N
- SMILES
- OC(=O)c1cccc(c1)S(Cl)(=O)=O
- CAS DataBase Reference
- 4025 · 4025-64-3(CAS DataBase Reference)
- FDA UNII
- 4 RW5YD52LZ · 4RW5YD52LZ
- NIST Chemistry Reference
- M-(chlorosulfonyl)benzoic acid(4025-64-3)
- EPA Substance Registry System
- 3 · Benzoic acid, 3-(chlorosulfonyl)- (4025-64-3)
- 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
- 26 · 26-27-36/37/39-45
- RIDADR
- 3261 · UN 3261 8/PG 2
- WGK Germany
- 3 · 3
- TSCA
- TSCA listed
- HazardClass
- 8 · 8
- PackingGroup
- II
- HS Code
- 29163990 · 29163990
- Storage Class
- 8 A · 8A - Combustible corrosive hazardous materials
- Hazard Classifications
- 1 Skin · Eye Dam. 1Skin 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, P264+P265, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P321, P363, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 47 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
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
- UN 3261 8/PG 2
- hs_code
- 29163990
- risk_code
- 34-29-22
- Signal word
- Danger
- Symbol(GHS)
- GHS05
- hazard_code
- C
- safety_code
- 26-27-36/37/39-45
- 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
- Eye Dam. 1Skin Corr. 1B
- Precautionary statements
- P260-P280-P303+P361+P353-P304+P340+P310-P305+P351+P338-P363
Chemistry & industry
Uses & manufacturing
General Manufacturing InformationBenzoic acid, 3-(chlorosulfonyl)-: ACTIVE
Applications
Uses3-(Chlorosulfonyl)benzoic acid is a sulfonyl halide. It participates in the synthesis of novel anthranilic acid class of PPARδ (Peroxisome proliferator-activated receptor δ) partial agonists.
General Description3-(Chlorosulfonyl)benzoic acid is a sulfonyl halide. It participates in the synthesis of novel anthranilic acid class of PPARδ (Peroxisome proliferator-activated receptor δ) partial agonists.
Upstream & downstream products
Upstream raw materials
Downstream products
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Related reactions
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