sodium 4-bromobenzene-1-sulfinate dihydrate

• ChemBase ID: 86567
• Molecular Formular: C6H8BrNaO4S
• Molecular Mass: 279.08409
• Monoisotopic Mass: 277.92243602
• SMILES: S(=O)(c1ccc(cc1)Br)[O-].[Na+].O.O
• Canonical SMILES: Brc1ccc(cc1)S(=O)[O-].O.O.[Na+]
• InChI: InChI=1S/C6H5BrO2S.Na.2H2O/c7-5-1-3-6(4-2-5)10(8)9;;;/h1-4H,(H,8,9);;2*1H2/q;+1;;/p-1
• InChIKey: SEHRIJWUZPAQNR-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 4-bromobenzene-1-sulfinate dihydrate
• IUPAC Traditional name: sodium 4-bromobenzenesulfinate dihydrate
• Synonyms: Sodium 4-bromobenzenesulfinate dihydrate; 4-Bromobenzenesulfinic acid sodium salt dihydrate; Sodium 4-bromobenzene-1-sulphinate dihydrate; 4-溴苯基磺酸钠盐二水合物

Database IDs

• CAS Number: 175278-64-5
• MDL Number: MFCD00210139
• PubChem SID: 162073683
• PubChem CID: 23683129

CALCULATED PROPERTIES

• Acid pKa: 1.3281053
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.66440535
• LogD (pH = 7.4): -0.67118865
• Log P: 1.705123
• Molar Refractivity: 43.7052 cm^3
• Polarizability: 17.218615 Å^3
• Polar Surface Area: 40.13 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: >280°C

Safety Information

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

Product Information

• Purity: 97% %