2-Formylbenzenesulfonic acid
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Basic information
- CAS
91-25-8- Standard SMILES
O=Cc1ccccc1S(=O)(=O)O- InChIKey
SHHKMWMIKILKQW-UHFFFAOYSA-N- Molecular formula
- C7H6O4S
- Average molar mass
- 186.19 g/mol
- Monoisotopic mass
- 185.99867984
Names & identifiers
- Preferred name
- 2-Formylbenzenesulfonic acid
- IUPAC
- 2-formylbenzenesulfonic acid
- English name
- sodium benzaldehyde-o-sulfonate
- Molecular formula
- C7H6O4S
- Molecular weight
- 186.19
Names & synonyms
2-formylbenzenesulfonic acid91-25-82-Sulfobenzaldehydeo-SulfobenzaldehydeBenzenesulfonic acid, 2-formyl-benzaldehyde-o-sulfonic acidL6N0M32U65O-FORMYLBENZENESULFONIC ACIDEINECS 202-053-7benzaldehyde-2-sulfonic acidDTXSID0046983BENZENESULFONIC ACID, O-FORMYL-
Show more names
sodium benzaldehyde-o-sulfonate2-methanoylbenzenesulfonic acid
RefChem:472711DTXCID80269832-formylbenzenesulfonate2-Sulfobenzaldehyde HydrateUNII-L6N0M32U652-formylbenzene-1-sulfonic acido-Sulfobenzaldehydo-formyl-benzenesulfonic acid
Database identifiers
- CAS
91-25-8- PubChem CID
- 7049
- DTXSID
DTXSID0046983- ChEMBL
CHEMBL3306822- UNII
- L6N0M32U65
- EC Number
- 202-053-7
- Nikkaji
- J4.338I
Properties
Computed structural propertiesFilling in
- XLogP
- 0.1
- Topological polar surface area
- 79.8 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 2
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 251
Experimental & physicochemical properties
Collision Cross Section130.9 Ų [M-H]- [CCS Type: DT; Buffer gas: N2; Ionization: ESI-; Dataset: TOXCAST; Source Identifier: DTXSID5041643]
Physicochemical properties
- Density
- 1.503 · 1.503±0.06 g/cm3(Predicted)
- solubility
- DMSO (Slightly), Water (Slightly)
- form
- Solid
- pka
- -0.97 · -0.97±0.18(Predicted)
- color
- White to Off-White
- Stability
- Hygroscopic
- FDA UNII
- 6 N0M32U65 · L6N0M32U65
- EPA Substance Registry System
- 2 · Benzenesulfonic acid, 2-formyl- (91-25-8)
- TSCA
- TSCA listed
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 ClassificationNot Classified；Reported as not meeting GHS hazard criteria by 1 of 1 companies. For more detailed information, please visit ECHA C&L website.
Hazard information
Regulatory InformationChemical: Benzenesulfonic acid, 2-formyl-
Other Safety InformationEvaluation - Chemicals not considered for in depth evaluation - Not commercially active in Australia
Hazard Classes and CategoriesNot Classified
Regulatory information
Regulatory InformationChemical: Benzenesulfonic acid, 2-formyl-
Safety data
- tsca
- TSCA listed
Chemistry & industry
Uses & manufacturing
General Manufacturing InformationBenzenesulfonic acid, 2-formyl-: INACTIVE
Applications
Uses2-Sulfobenzaldehyde, is used for the synthesis of a series of novel 3-[N, N-bis(2-hydroxyethyl)-amino]-chalcone derivatives, having antimicrobial activity.
Upstream & downstream products
Downstream products
Related reactions
7 records
Compound notes
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