4-(methylamino)benzene-1-sulfonic acid

• ChemBase ID: 110046
• Molecular Formular: C7H9NO3S
• Molecular Mass: 187.21626
• Monoisotopic Mass: 187.03031415
• SMILES: CNc1ccc(cc1)S(=O)(=O)O
• Canonical SMILES: CNc1ccc(cc1)S(=O)(=O)O
• InChI: InChI=1S/C7H9NO3S/c1-8-6-2-4-7(5-3-6)12(9,10)11/h2-5,8H,1H3,(H,9,10,11)
• InChIKey: QRAXZXPSAGQUNP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(methylamino)benzene-1-sulfonic acid
• IUPAC Traditional name: 4-(methylamino)benzenesulfonic acid
• Synonyms: 4-Methylaminobenzenesulfonic acid; N-Methylsulfanilic acid; N-METHYLANILINE-p-SULFONIC ACID; N-甲基氨基磺酸

Database IDs

• CAS Number: 24447-99-2
• EC Number: 246-256-9
• MDL Number: MFCD00014732
• Beilstein Number: 2094129
• PubChem SID: 162106355
• PubChem CID: 90505

CALCULATED PROPERTIES

• Acid pKa: -3.3967538
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.358979
• LogD (pH = 7.4): -1.7414045
• Log P: 0.09399947
• Molar Refractivity: 46.8743 cm^3
• Polarizability: 17.942911 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: ca 260°C dec.

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 98+%

DETAILS

MP Biomedicals - 05213513

MP Biomedicals Rare Chemical collection