8-chloronaphthalene-1-sulfonic acid

• ChemBase ID: 78973
• Molecular Formular: C10H7ClO3S
• Molecular Mass: 242.67878
• Monoisotopic Mass: 241.98044276
• SMILES: S(=O)(=O)(c1cccc2cccc(c12)Cl)O
• Canonical SMILES: Clc1cccc2c1c(ccc2)S(=O)(=O)O
• InChI: InChI=1S/C10H7ClO3S/c11-8-5-1-3-7-4-2-6-9(10(7)8)15(12,13)14/h1-6H,(H,12,13,14)
• InChIKey: OPFNCYFEIBUZHU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-chloronaphthalene-1-sulfonic acid
• IUPAC Traditional name: 8-chloronaphthalene-1-sulfonic acid
• Synonyms: 8-Chloronaphthalene-1-sulphonic acid 97%; 8-chloronaphthalene-1-sulfonic acid

Database IDs

• CAS Number: 145-74-4
• MDL Number: MFCD00052379
• PubChem SID: 162043736
• PubChem CID: 67353

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

Safety Information

• Storage Warning: Corrosive

Product Information

• Purity: 97%