4-Formylbenzenesulfonic acid
Basic information
- CAS
5363-54-2- Standard SMILES
O=Cc1ccc(S(=O)(=O)O)cc1- InChIKey
XSAOGXMGZVFIIE-UHFFFAOYSA-N- Molecular formula
- C7H6O4S
- Average molar mass
- 186.19 g/mol
- Monoisotopic mass
- 185.99867984
Overview
4-formylbenzenesulfonic acid is an arenesulfonic acid. It is a conjugate acid of a 4-formylbenzenesulfonate.
Names & identifiers
- Preferred name
- 4-Formylbenzenesulfonic acid
- IUPAC
- 4-formylbenzenesulfonic acid
- English name
- p-formylbenzenesulphonic acid
- Molecular formula
- C7H6O4S
- Molecular weight
- 186.19
Names & synonyms
4-formylbenzenesulfonic acid5363-54-2p-Formylbenzenesulphonic acidBenzenesulfonic acid, 4-formyl-EINECS 226-349-0benzaldehyde-4-sulfonic acidUNII-9I21R960669I21R96066CHEBI:18256P-FORMYLBENZENESULFONIC ACIDBENZENESULFONIC ACID, P-FORMYL-RefChem:99060
Show more names
4-Sulfobenzaldehyde4-Sulfobenzaldehyde Hydrate4-Formylbenzene-1-sulfonic acidMFCD225702894-Sulfobenzaldehyde Sodium Salt4-ForMylbenzenesulfonic4-formylbenzenesulfonicacidSCHEMBL226161
Database identifiers
- CAS
5363-54-2- PubChem CID
- 79325
- DTXSID
DTXSID60968399- ChEBI
CHEBI:18256- UNII
- 9I21R96066
- EC Number
- 226-349-0
- Nikkaji
- J28.740G
Properties
Computed structural properties
- 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
- 243
Physicochemical properties
- Melting point
- 121.5 · 121.5-123.0 °C
- Density
- 1.503 · 1.503±0.06 g/cm3(Predicted)
- storage temp.
- 2 · 2-8°C, stored under nitrogen
- solubility
- DMSO (Slightly), Methanol (Slightly), Water (Slightly)
- pka
- -1.02 · -1.02±0.50(Predicted)
- form
- Solid
- color
- Dark Brown to Very Dark Brown
- Stability
- Hygroscopic
- FDA UNII
- 9 I21R96066 · 9I21R96066
- Symbol(GHS)
- 5 · GHS05
- Signal word
- Danger
- Hazard statements
- 314 · H314
- Precautionary statements
- 260 · P260-P264-P280-P301+P330+P331-P303+P361+P353-P363-P304+P340-P310-P321-P305+P351+P338-P405-P501
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
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 2 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 CategoriesSkin Corr. 1C (100%)
Safety data
- Signal word
- Danger
- Symbol(GHS)
- GHS05
- Hazard statements
- H314
- Precautionary statements
- P260-P264-P280-P301+P330+P331-P303+P361+P353-P363-P304+P340-P310-P321-P305+P351+P338-P405-P501
Chemistry & industry
Applications
Uses4-Formylbenzenesulfonic Acid is used in preparation method for 3-Phenyl-L-serine derivatives.
Upstream & downstream products
Upstream raw materials
Additional notes
DefinitionChEBI: 4-formylbenzenesulfonic acid is an arenesulfonic acid. It is a conjugate acid of a 4-formylbenzenesulfonate.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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