2-aminonaphthalene-1-sulfonic acid

• ChemBase ID: 149463
• Molecular Formular: C10H9NO3S
• Molecular Mass: 223.24836
• Monoisotopic Mass: 223.03031415
• SMILES: c1ccc2c(c1)ccc(c2S(=O)(=O)O)N
• Canonical SMILES: Nc1ccc2c(c1S(=O)(=O)O)cccc2
• InChI: InChI=1S/C10H9NO3S/c11-9-6-5-7-3-1-2-4-8(7)10(9)15(12,13)14/h1-6H,11H2,(H,12,13,14)
• InChIKey: GWIAAIUASRVOIA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-aminonaphthalene-1-sulfonic acid
• IUPAC Traditional name: 2-aminonaphthalene-1-sulfonic acid
• Synonyms: 2-Naphthylamine-1-sulfonic acid; Tobias acid; 2-Amino-1-naphthalenesulfonic acid; 2-Aminonaphthalene-1-sulfonic acid; 2-Aminonaphthalene-1-sulfonic acid; 2-氨基-1-萘磺酸; 托拜厄斯酸; 2-萘胺-1-磺酸; 2-氨基萘-1-磺酸

Database IDs

• CAS Number: 81-16-3
• EC Number: 201-331-5
• MDL Number: MFCD00003988
• Beilstein Number: 613084
• Merck Index: 146406
• PubChem SID: 24857514; 162243628
• PubChem CID: 6670

CALCULATED PROPERTIES

• Acid pKa: -3.2100692
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.0320274
• LogD (pH = 7.4): -1.0613089
• Log P: 1.090412
• Molar Refractivity: 57.8311 cm^3
• Polarizability: 23.542288 Å^3
• Polar Surface Area: 80.39 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• RTECS: QK1250000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 1
• Risk Statements: 36
• Safety Statements: 26
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Hazard statements: H319
• GHS Precautionary statements: P280-P264-P305+P351+P338-P337+P313
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 97%; 98%
• Linear Formula: H2NC10H6SO3H

DETAILS

Sigma Aldrich - 291137

Packaging
1 kg in glass bottle
250 g in glass bottle