4-Chloro-5-chlorosulfonyl-3-nitrobenzoic acid
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Basic information
- CAS
22892-95-1- Standard SMILES
O=C(O)c1cc([N+](=O)[O-])c(Cl)c(S(=O)(=O)Cl)c1- InChIKey
AFRAGFLBINOHDV-UHFFFAOYSA-N- Molecular formula
- C7H3Cl2NO6S
- Average molar mass
- 300.07 g/mol
- Monoisotopic mass
- 298.9058134
Names & identifiers
- Preferred name
- 4-Chloro-5-chlorosulfonyl-3-nitrobenzoic acid
- IUPAC
- 4-chloro-3-chlorosulfonyl-5-nitrobenzoic acid
- English name
- 4-Chloro-3-chlorosulfonyl-5-nitrobenzoic acid
- Molecular formula
- C7H3Cl2NO6S
- Molecular weight
- 300.07
Names & synonyms
4-chloro-3-(chlorosulfonyl)-5-nitrobenzoic acid4-Chloro-5-chlorosulphonyl-3-nitrobenzoic acidT9UC8TJB584-chloro-5-chlorosulfonyl-3-nitrobenzoic acidBenzoic acid, 4-chloro-3-(chlorosulfonyl)-5-nitro-DTXSID901774324-CHLORO-3-(CHLOROSULPHONYL)-5-NITROBENZOIC ACIDBENZOIC ACID, 4-CHLORO-3-(CHLOROSULPHONYL)-5-NITRO-RefChem:198638DTXCID709992322892-95-14-Chloro-3-chlorosulfonyl-5-nitrobenzoic acid
Show more names
Bumetanil impurity 63-CHLOROSULFONYL-4-CHLORO-5-NITROBENZOIC ACID4-Chloro-3-(chlorosulfonyl)-5-nitrobenzoic acid (Bumetanide Impurity)
MFCD00034790C7H3Cl2NO6SBumetanide Impurity 9Bumetanide Impurity 324-chloro-5-chlorosulphonyl-3-nitrobenzoicacidEINECS 245-309-3UNII-T9UC8TJB584-Chloro-3-(chlorosulfonyl)-5-nitrobenzoicacid
Database identifiers
- CAS
22892-95-1- PubChem CID
- 89892
- DTXSID
DTXSID90177432- UNII
- T9UC8TJB58
- EC Number
- 245-309-3
- Nikkaji
- J318.354H
Properties
Computed structural propertiesFilling in
- XLogP
- 1.9
- Topological polar surface area
- 126 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 2
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 427
Physicochemical properties
- Melting point
- 193 · 193-194 °C (decomp)
- Boiling point
- 495 · 495.0±45.0 °C(Predicted)
- Density
- 1.847 · 1.847±0.06 g/cm3(Predicted)
- storage temp.
- 2 · 2-8°C
- pka
- 2.15 · 2.15±0.10(Predicted)
- InChI
- InChI=1S/C7H3Cl2NO6S/c8-6-4(10(13)14)1-3(7(11)12)2-5(6)17(9,15)16/h1-2H,(H,11,12)
- InChIKey
- AFRAGFLBINOHDV-UHFFFAOYSA-N
- SMILES
- C(O)(=O)C1=CC([N+]([O-])=O)=C(Cl)C(S(Cl)(=O)=O)=C1
- CAS DataBase Reference
- 22892 · 22892-95-1(CAS DataBase Reference)
- FDA UNII
- 9 UC8TJB58 · T9UC8TJB58
- Symbol(GHS)
- 5 · GHS05
- Signal word
- Danger
- Hazard statements
- 318 · H318
- Precautionary statements
- 280 · P280-P305+P351+P338-P310
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
H318 (100%): Causes serious eye damage [Danger Serious eye damage/eye irritation]
P264+P265, P280, P305+P354+P338, and P317 (click each P-code to see the statement)
Aggregated GHS information provided per 39 reports by companies from 1 notifications to the ECHA C&L Inventory.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.
Hazard information
Hazard Classes and CategoriesEye Dam. 1 (100%)
Safety data
- Signal word
- Danger
- Symbol(GHS)
- GHS05
- Hazard statements
- H318
- Precautionary statements
- P280-P305+P351+P338-P310
Suppliers
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Related reactions
11 records
Compound notes
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