5-amino-2-methoxybenzene-1-sulfonic acid

• ChemBase ID: 145599
• Molecular Formular: C7H9NO4S
• Molecular Mass: 203.21566
• Monoisotopic Mass: 203.02522877
• SMILES: COc1ccc(cc1S(=O)(=O)O)N
• Canonical SMILES: COc1ccc(cc1S(=O)(=O)O)N
• InChI: InChI=1S/C7H9NO4S/c1-12-6-3-2-5(8)4-7(6)13(9,10)11/h2-4H,8H2,1H3,(H,9,10,11)
• InChIKey: JXZGTFLJFKLVAX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-2-methoxybenzene-1-sulfonic acid
• IUPAC Traditional name: 5-amino-2-methoxybenzenesulfonic acid
• Synonyms: p-Anisidine-3-sulfonic acid; 5-Amino-2-methoxybenzenesulfonic acid; 5-amino-2-methoxybenzene-1-sulfonic acid; 对氨基苯甲醚-3-磺酸; 5-氨基-2-甲氧基苯磺酸

Database IDs

• CAS Number: 6470-17-3
• EC Number: 229-291-4
• MDL Number: MFCD00035760
• PubChem SID: 162239804; 24878411
• PubChem CID: 80945

CALCULATED PROPERTIES

• Acid pKa: -3.5296605
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.386842
• LogD (pH = 7.4): -2.1778922
• Log P: -0.053940814
• Molar Refractivity: 47.8441 cm^3
• Polarizability: 18.680834 Å^3
• Polar Surface Area: 89.62 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 314-318 °C(lit.)
• Hydrophobicity(logP): -1.783

Safety Information

• European Hazard Symbols: Corrosive (C)
• UN Number: 1759
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2
• Risk Statements: 34
• 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
• 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 1759 8/PG 2

Product Information

• Purity: 95%; 97%
• Linear Formula: CH3OC6H3(NH2)SO3H

DETAILS

Sigma Aldrich - 539600

Packaging
100 g in glass bottle