4-Chloro-3-(chlorosulphonyl)benzoic acid
Basic information
- CAS
2494-79-3- Standard SMILES
O=C(O)c1ccc(Cl)c(S(=O)(=O)Cl)c1- InChIKey
LYBQQYNSZYSUMT-UHFFFAOYSA-N- Molecular formula
- C7H4Cl2O4S
- Average molar mass
- 255.07 g/mol
- Monoisotopic mass
- 253.9207352
Names & identifiers
- Preferred name
- 4-Chloro-3-(chlorosulphonyl)benzoic acid
- IUPAC
- 4-chloro-3-chlorosulfonylbenzoic acid
- English name
- 4-CHLORO-3-CHLOROSULFONYLBENZOIC ACID
- Molecular formula
- C7H4Cl2O4S
- Molecular weight
- 255.08
Names & synonyms
2494-79-34-chloro-3-(chlorosulfonyl)benzoic acid4-Chloro-3-(chlorosulphonyl)benzoic acidEINECS 219-667-6DTXSID30179657RefChem:521230DTXCID90102148219-667-64-chloro-3-chlorosulfonylbenzoic acidBenzoic acid, 4-chloro-3-(chlorosulfonyl)-4-chloro-3-chlorosulfonyl-benzoic acidMFCD00625723
Show more names
AKOS BBS-00007002Bumetanil impurity 4Indapamide Impurity 174-chloro-3-(chlorosulfonyl)-4-chloro-3-chlorosulfonylbenzoci acid4-Chloro-3-(chlorosulfonyl)benzoicAci
Indapamide Impurity D4-Chloro-3-(chlorosulfonyl)benzoicAcid3-(Chlorosulfonyl)-4-chlorobenzoic Acid5-carboxy-2-chlorobenzenesulfonyl chloride3-Carboxy-6-chlorobenzenesulfonyl ChlorideJX7Q8H5A5MSCHEMBL3960045-carboxy-2-chlorobenzenesulfon
Database identifiers
- CAS
2494-79-3- PubChem CID
- 75613
- DTXSID
DTXSID30179657- UNII
- JX7Q8H5A5M
- EC Number
- 219-667-6
- Nikkaji
- J68.162H
Properties
Computed structural properties
- XLogP
- 2.1
- Topological polar surface area
- 79.8 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 2
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 321
Physicochemical properties
- Melting point
- 170 · 170-172 °C
- Boiling point
- 60 · 60-80 °C
- Density
- 1.694 · 1.694±0.06 g/cm3(Predicted)
- storage temp.
- 2 · under inert gas (nitrogen or Argon) at 2-8°C
- solubility
- DMSO (Slightly), Ethyl Acetate (Slightly)
- form
- Solid
- pka
- 2.77 · 2.77±0.10(Predicted)
- color
- Pale Beige to Light Beige
- InChI
- InChI=1S/C7H4Cl2O4S/c8-5-2-1-4(7(10)11)3-6(5)14(9,12)13/h1-3H,(H,10,11)
- InChIKey
- LYBQQYNSZYSUMT-UHFFFAOYSA-N
- SMILES
- C(O)(=O)C1=CC=C(Cl)C(S(Cl)(=O)=O)=C1
- CAS DataBase Reference
- 2494 · 2494-79-3(CAS DataBase Reference)
- Symbol(GHS)
- 5 · GHS05,GHS07
- Signal word
- Danger
- Hazard statements
- 302 · H302-H315-H318-H335
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Danger
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P264, P264+P265, P270, P280, P301+P317, P305+P354+P338, P317, P330, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 39 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Safety data
- wgk
- 3
- risk_code
- 22-37/38-41
- Signal word
- Danger
- Symbol(GHS)
- GHS05,GHS07
- hazard_code
- Xn
- safety_code
- 26-39
- Hazard statements
- H302-H315-H318-H335
- Precautionary statements
- P261-P280-P305+P351+P338
Chemistry & industry
Applications
UsesAn intermediate of Indapamide (I500100), as bactericide, disinfectant, and antiseptic.
Upstream & downstream products
Downstream products
Suppliers
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Related reactions
26 records
Compound notes
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