sodium 2-formylbenzene-1-sulfonate hydrate

• ChemBase ID: 147948
• Molecular Formular: C7H7NaO5S
• Molecular Mass: 226.18225
• Monoisotopic Mass: 225.99118861
• SMILES: c1ccc(c(c1)C=O)S(=O)(=O)[O-].O.[Na+]
• Canonical SMILES: O=Cc1ccccc1S(=O)(=O)[O-].O.[Na+]
• InChI: InChI=1S/C7H6O4S.Na.H2O/c8-5-6-3-1-2-4-7(6)12(9,10)11;;/h1-5H,(H,9,10,11);;1H2/q;+1;/p-1
• InChIKey: MGFBXWRKSPLCAK-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 2-formylbenzene-1-sulfonate hydrate
• IUPAC Traditional name: sodium 2-formylbenzenesulfonate hydrate
• Synonyms: Benzaldehyde-2-sulfonic acid sodium salt; 2-Formylbenzenesulfonic acid sodium salt hydrate; Benzaldehyde-2-sulfonic acid sodium salt hydrate; 苯甲醛-2-磺酸 钠盐; 2-苯甲醛磺酸 钠盐 水合物; 2-甲醛基苯磺酸 钠盐 水合物

Database IDs

• CAS Number: 305808-14-4
• EC Number: 213-758-4; 202-053-7
• MDL Number: MFCD00007478
• PubChem SID: 24854374; 162242129
• PubChem CID: 16211671

CALCULATED PROPERTIES

• Acid pKa: -2.567196
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.509743
• LogD (pH = 7.4): -1.5097439
• Log P: 0.8666549
• Molar Refractivity: 42.1428 cm^3
• Polarizability: 16.811005 Å^3
• Polar Surface Area: 74.27 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Air Sensitive
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 75%; tech. 90%
• Grade: technical grade
• Linear Formula: HCOC6H4SO3Na · xH2O

DETAILS

Sigma Aldrich - 239380

Packaging
100, 500 g in poly bottle
5 g in glass bottle