naphthalene-1-sulfonic acid

• ChemBase ID: 112565
• Molecular Formular: C10H8O3S
• Molecular Mass: 208.23372
• Monoisotopic Mass: 208.01941512
• SMILES: OS(=O)(=O)c1cccc2c1cccc2
• Canonical SMILES: OS(=O)(=O)c1cccc2c1cccc2
• InChI: InChI=1S/C10H8O3S/c11-14(12,13)10-7-3-5-8-4-1-2-6-9(8)10/h1-7H,(H,11,12,13)
• InChIKey: PSZYNBSKGUBXEH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: naphthalene-1-sulfonic acid
• IUPAC Traditional name: α-naphthalenesulfonic acid
• Synonyms: α-NAPHTHALENESULFONIC ACID; 1-Naphthalenesulfonic acid; 1-Naphthalenesulfonic acid; naphthalene-1-sulfonic acid; 1-萘磺酸

Database IDs

• CAS Number: 85-47-2
• EC Number: 201-610-1
• MDL Number: MFCD00003987
• PubChem SID: 24851215; 162097428
• PubChem CID: 6812

CALCULATED PROPERTIES

• Acid pKa: -1.7684745
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.23276396
• LogD (pH = 7.4): -0.23276943
• Log P: 2.1436293
• Molar Refractivity: 53.1307 cm^3
• Polarizability: 22.401922 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 77 - 79°C; 77-79 °C(lit.)
• Hydrophobicity(logP): 0.529

Safety Information

• European Hazard Symbols: Corrosive (C)
• UN Number: 2583
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2
• Risk Statements: 35
• Safety Statements: 26-36/37/39-45
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H314
• GHS Precautionary statements: P280-P305 + P351 + P338-P310
• RID/ADR: UN 2583 8/PG 2

Pharmacology Properties

• Gene Information: human ... EGFR(1956), LCK(3932)

Product Information

• Purity: ~50%; 95%; 98%
• Linear Formula: C10H7SO3H

DETAILS

MP Biomedicals - 05224657

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 186341

Other Notes
remainder naphthalenesulfonic acid, sulfuric acid and water
Packaging
25, 100 g in glass bottle