4-aminonaphthalene-1-sulfonic acid

• ChemBase ID: 149667
• Molecular Formular: C10H9NO3S
• Molecular Mass: 223.24836
• Monoisotopic Mass: 223.03031415
• SMILES: c1ccc2c(c1)c(ccc2S(=O)(=O)O)N
• Canonical SMILES: Nc1ccc(c2c1cccc2)S(=O)(=O)O
• InChI: InChI=1S/C10H9NO3S/c11-9-5-6-10(15(12,13)14)8-4-2-1-3-7(8)9/h1-6H,11H2,(H,12,13,14)
• InChIKey: NRZRRZAVMCAKEP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-aminonaphthalene-1-sulfonic acid
• IUPAC Traditional name: naphthionic acid
• Synonyms: 1-Naphthylamine-4-sulfonic acid; Naphthionic acid; 4-Amino-1-naphthalenesulfonic acid; 4-Aminonaphthalene-1-sulfonic acid; 4-amino-1-Naphthalenesulfonic acid; 4-氨基-1-萘磺酸; 对氨基萘磺酸; 4-萘胺-1-磺酸; 4-氨基萘-1-磺酸

Database IDs

• CAS Number: 84-86-6
• EC Number: 201-567-9
• MDL Number: MFCD00004027
• Beilstein Number: 1971299
• Merck Index: 146403
• PubChem SID: 24855065; 24886126; 162243830
• PubChem CID: 6790

CALCULATED PROPERTIES

• Acid pKa: -2.8089075
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.976796
• LogD (pH = 7.4): -1.0605148
• Log P: 1.0918193
• Molar Refractivity: 57.8311 cm^3
• Polarizability: 23.542377 Å^3
• Polar Surface Area: 80.39 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: >300°C; ≥300 °C(lit.)

Safety Information

• RTECS: QK1270000
• European Hazard Symbols: Corrosive (C)
• UN Number: 2585; UN2585
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 3; III
• Risk Statements: 34
• Safety Statements: 20-26-36/37/39-45; 26-36/37/39-45
• TSCA Listed: 是
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H314; H314-H318
• GHS Precautionary statements: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A; P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 2585 8/PG 3

Product Information

• Purity: ≥97.0% (T); 97%; 98%
• Grade: purum
• Linear Formula: H2NC10H6SO3H

DETAILS

Sigma Aldrich - 250619

Packaging
25, 100 g in glass bottle