2-Formylbenzenesulfonic acid

HCID 7049CAS 91-25-8

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Basic information

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 properties

XLogP: 0.1
Topological polar surface area: 79.8 Å²
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 Å² [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

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.