8-chloronaphthalene-1-sulfonic acid dihydrate

• ChemBase ID: 295655
• Molecular Formular: C10H11ClO5S
• Molecular Mass: 278.70934
• Monoisotopic Mass: 278.00157213
• SMILES: c1cc2cccc(c2c(c1)S(=O)(=O)O)Cl.O.O
• Canonical SMILES: Clc1cccc2c1c(ccc2)S(=O)(=O)O.O.O
• InChI: InChI=1S/C10H7ClO3S.2H2O/c11-8-5-1-3-7-4-2-6-9(10(7)8)15(12,13)14;;/h1-6H,(H,12,13,14);2*1H2
• InChIKey: PILNBXJFSKOZSD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-chloronaphthalene-1-sulfonic acid dihydrate
• IUPAC Traditional name: 8-chloronaphthalene-1-sulfonic acid dihydrate
• Synonyms: 8-Chloronaphthalene-1-sulfonic acid dihydrate; 8-氯萘磺酸二水合物

Database IDs

• CAS Number: 1171630-97-9
• EC Number: 205-661-0
• MDL Number: MFCD00052379
• PubChem SID: 180681186
• PubChem CID: 43835312

CALCULATED PROPERTIES

• Acid pKa: -2.2937648
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.37127683
• LogD (pH = 7.4): 0.3712752
• Log P: 2.747674
• Molar Refractivity: 57.9355 cm^3
• Polarizability: 24.296558 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 145-147°C

Safety Information

• European Hazard Symbols: Corrosive (C)
• UN Number: UN2585
• Hazard Class: 8
• Packing Group: III
• Risk Statements: 34
• Safety Statements: 26-36/37/39-45
• TSCA Listed: 是
• GHS Pictograms: GHS05
• GHS Hazard statements: H314-H318
• GHS Precautionary statements: P280-P305+P351+P338-P309-P310

Product Information

• Purity: 97%