naphthalene-2-sulfonic acid hydrate

• ChemBase ID: 85768
• Molecular Formular: C10H10O4S
• Molecular Mass: 226.249
• Monoisotopic Mass: 226.0299798
• SMILES: S(=O)(=O)(c1cc2ccccc2cc1)O.O
• Canonical SMILES: OS(=O)(=O)c1ccc2c(c1)cccc2.O
• InChI: InChI=1S/C10H8O3S.H2O/c11-14(12,13)10-6-5-8-3-1-2-4-9(8)7-10;/h1-7H,(H,11,12,13);1H2
• InChIKey: HKGOFWIZZIYCOS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: naphthalene-2-sulfonic acid hydrate
• IUPAC Traditional name: 2-naphthalenesulfonic acid hydrate
• Synonyms: naphthalene-2-sulphonic acid hydrate; Naphthalene-2-sulfonic acid hydrate; Naphthalene-2-sulfonic acid hydrate; 萘-2-磺酸水合物

Database IDs

• CAS Number: 76530-12-6; 6036-00-6
• MDL Number: MFCD00149271
• Merck Index: 146377
• PubChem SID: 162072884
• PubChem CID: 20499058

CALCULATED PROPERTIES

• Acid pKa: -1.8054581
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.23276441
• LogD (pH = 7.4): -0.23276944
• Log P: 2.1436293
• Molar Refractivity: 53.1307 cm^3
• Polarizability: 22.397469 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Corrosive (C)
• UN Number: UN2585
• Hazard Class: 8
• Packing Group: III
• Risk Statements: 34
• Safety Statements: 20-26-36/37/39-45-60
• TSCA Listed: 是
• GHS Pictograms: GHS05
• GHS Hazard statements: H314-H318
• GHS Precautionary statements: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A

Product Information

• Purity: 94%; 97%