4-bromobenzene-1-sulfonic acid hydrate

• ChemBase ID: 148389
• Molecular Formular: C6H7BrO4S
• Molecular Mass: 255.08638
• Monoisotopic Mass: 253.9248417
• SMILES: c1cc(ccc1S(=O)(=O)O)Br.O
• Canonical SMILES: Brc1ccc(cc1)S(=O)(=O)O.O
• InChI: InChI=1S/C6H5BrO3S.H2O/c7-5-1-3-6(4-2-5)11(8,9)10;/h1-4H,(H,8,9,10);1H2
• InChIKey: JHULXEZFSDUIRI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromobenzene-1-sulfonic acid hydrate
• IUPAC Traditional name: 4-bromobenzenesulfonic acid hydrate
• Synonyms: 4-Bromobenzenesulfonic acid monohydrate; 4-溴苯磺酸 一水合物

Database IDs

• CAS Number: 79326-93-5
• MDL Number: MFCD03427177
• PubChem SID: 162242565; 24879566
• PubChem CID: 16217152

CALCULATED PROPERTIES

• Acid pKa: -2.8538105
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.45349318
• LogD (pH = 7.4): -0.45349362
• Log P: 1.9229052
• Molar Refractivity: 44.3033 cm^3
• Polarizability: 17.968899 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 90-93 °C(lit.)

Safety Information

• European Hazard Symbols: Corrosive (C)
• UN Number: 3261
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2
• Risk Statements: 34
• Safety Statements: 22-26-36/37/39-45
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H314
• GHS Precautionary statements: P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 3261 8/PG 2

Product Information

• Purity: 98%
• Linear Formula: BrC6H4SO3H · H2O

DETAILS

Sigma Aldrich - 556602

Packaging
1, 5 g in glass bottle