4-amino-3-methylbenzene-1-sulfonic acid

• ChemBase ID: 88301
• Molecular Formular: C7H9NO3S
• Molecular Mass: 187.21626
• Monoisotopic Mass: 187.03031415
• SMILES: S(=O)(=O)(c1cc(c(cc1)N)C)O
• Canonical SMILES: Nc1ccc(cc1C)S(=O)(=O)O
• InChI: InChI=1S/C7H9NO3S/c1-5-4-6(12(9,10)11)2-3-7(5)8/h2-4H,8H2,1H3,(H,9,10,11)
• InChIKey: WQTCZINVPXJNEL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-3-methylbenzene-1-sulfonic acid
• IUPAC Traditional name: 4-amino-3-methylbenzenesulfonic acid
• Synonyms: 2-Aminotoluene-5-sulfonic acid; 4-Amino-3-methylbenzenesulfonic acid; 4-Amino-3-methylbenzenesulfonic acid; 2-Amino-5-sulphotoluene; 2-Methyl-4-sulphoaniline; 4-Amino-3-methylbenzenesulphonic acid; 4-氨基-3-甲基苯磺酸

Database IDs

• CAS Number: 98-33-9
• EC Number: 202-658-6
• MDL Number: MFCD00025198
• PubChem SID: 162075277
• PubChem CID: 7384

CALCULATED PROPERTIES

• Acid pKa: -3.164274
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.4278582
• LogD (pH = 7.4): -1.5361763
• Log P: 0.6163519
• Molar Refractivity: 46.4221 cm^3
• Polarizability: 17.871212 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

Safety Information

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

Product Information

• Purity: 95+%; 98%