sodium 4-aminonaphthalene-1-sulfonate hydrate

• ChemBase ID: 137285
• Molecular Formular: C10H10NNaO4S
• Molecular Mass: 263.24547
• Monoisotopic Mass: 263.02282309
• SMILES: c1ccc2c(c1)c(ccc2S(=O)(=O)[O-])N.O.[Na+]
• Canonical SMILES: Nc1ccc(c2c1cccc2)S(=O)(=O)[O-].O.[Na+]
• InChI: InChI=1S/C10H9NO3S.Na.H2O/c11-9-5-6-10(15(12,13)14)8-4-2-1-3-7(8)9;;/h1-6H,11H2,(H,12,13,14);;1H2/q;+1;/p-1
• InChIKey: PGVZBSXAFZCRTM-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 4-aminonaphthalene-1-sulfonate hydrate
• IUPAC Traditional name: sodium 4-aminonaphthalene-1-sulfonate hydrate
• Synonyms: 1-Naphthylamine-4-sulfonic acid sodium salt; Naphthionic acid sodium salt; Sodium 4-amino-1-naphthalenesulfonate; 4-Amino-1-naphthalenesulfonic acid sodium salt hydrate; 4-氨基-1-萘磺酸 钠盐; 4-氨基-1-萘磺酸钠; 对氨基萘磺酸 钠盐; 4-萘胺-1-磺酸 钠盐 水合物

Database IDs

• CAS Number: 123333-48-2
• EC Number: 204-975-5
• MDL Number: MFCD00150730
• Beilstein Number: 3784871
• PubChem SID: 24846582; 162231549; 24886131
• PubChem CID: 23680482

CALCULATED PROPERTIES

• Acid pKa: -2.8089075
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.976796
• LogD (pH = 7.4): -1.0605148
• Log P: 1.0918193
• Molar Refractivity: 56.7094 cm^3
• Polarizability: 23.44921 Å^3
• Polar Surface Area: 83.22 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 280 °C (dec.)(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Grade: technical
• Impurities: ~25% water
• Linear Formula: H2NC10H6SO3Na · xH2O

DETAILS

Sigma Aldrich - 70862

Packaging
1 kg in poly bottle
250 g in poly bottle