3-aminobenzene-1-sulfonic acid

• ChemBase ID: 53505
• Molecular Formular: C6H7NO3S
• Molecular Mass: 173.18968
• Monoisotopic Mass: 173.01466409
• SMILES: S(=O)(=O)(c1cccc(c1)N)O
• Canonical SMILES: Nc1cccc(c1)S(=O)(=O)O
• InChI: InChI=1S/C6H7NO3S/c7-5-2-1-3-6(4-5)11(8,9)10/h1-4H,7H2,(H,8,9,10)
• InChIKey: ZAJAQTYSTDTMCU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-aminobenzene-1-sulfonic acid
• IUPAC Traditional name: 3-aminobenzenesulfonic acid; metanilic acid
• Synonyms: 3-Aminobenzenesulfonic acid; Metanilic acid; 3-Aminobenzenesulfonic acid; m-AMINOBENZENESULFONIC ACID; 3-Aminobenzenesulfonic acid; Metanilic acid; 间氨基苯磺酸; 3-氨基苯磺酸; 氨基苯磺酸

Database IDs

• CAS Number: 121-47-1
• EC Number: 204-473-6
• MDL Number: MFCD00065345
• Beilstein Number: 473264
• Merck Index: 145927
• PubChem SID: 24850147; 162058268; 24845997
• PubChem CID: 8474

CALCULATED PROPERTIES

• Acid pKa: -3.5112858
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.7885077
• LogD (pH = 7.4): -2.0466268
• Log P: 0.103527404
• Molar Refractivity: 41.3809 cm^3
• Polarizability: 16.121368 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(lit.); >300°C; 300 - 302°C
• Hydrophobicity(logP): -1.872

Safety Information

• Storage Warning: IRRITANT
• RTECS: OY2300000
• European Hazard Symbols: X; Irritant (Xi); Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22; R:36/37/38
• Safety Statements: 25-28; S:20-25-26-37/39
• TSCA Listed: false; 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H332
• GHS Precautionary statements: P261-P280-P302+P352-P304+P340-P322-P501A; P280
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥98.0% (T); 95%; 97%; 98%; 98+%
• Grade: purum
• Impurities: ≤3.0% ortho/para-aminobenzene sulfonic acid (HPLC)
• Linear Formula: H2NC6H4SO3H

DETAILS

MP Biomedicals - 05203464

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 165794

Packaging
250 g in poly bottle