5-amino-2-methylbenzene-1-sulfonic acid

• ChemBase ID: 109652
• Molecular Formular: C7H9NO3S
• Molecular Mass: 187.21626
• Monoisotopic Mass: 187.03031415
• SMILES: Cc1c(cc(N)cc1)S(=O)(=O)O
• Canonical SMILES: Nc1ccc(c(c1)S(=O)(=O)O)C
• InChI: InChI=1S/C7H9NO3S/c1-5-2-3-6(8)4-7(5)12(9,10)11/h2-4H,8H2,1H3,(H,9,10,11)
• InChIKey: BRKFTWHPLMMNHF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-2-methylbenzene-1-sulfonic acid
• IUPAC Traditional name: 5-amino-2-methylbenzenesulfonic acid
• Synonyms: 4-AMINOTOLUENE-2-SULFONIC ACID; 5-Amino-o-toluenesulfonic acid; p-Toluidine-3-sulfonic acid; 5-Amino-2-methylbenzenesulfonic acid; 5-Amino-2-methylbenzenesulfonic acid; 5-amino-2-methylbenzene-1-sulfonic acid; 5-氨基-2-甲基苯磺酸

Database IDs

• CAS Number: 118-88-7
• EC Number: 204-282-8
• MDL Number: MFCD00007911
• PubChem SID: 162096287
• PubChem CID: 67054

CALCULATED PROPERTIES

• Acid pKa: -3.155985
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.97404087
• LogD (pH = 7.4): -1.5231698
• Log P: 0.6169407
• Molar Refractivity: 46.4221 cm^3
• Polarizability: 17.872608 Å^3
• Polar Surface Area: 80.39 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.373

Safety Information

• Storage Warning: Hygroscopic
• European Hazard Symbols: Corrosive (C)
• UN Number: UN3261
• Hazard Class: 8
• Packing Group: III
• Risk Statements: 34
• Safety Statements: 26-36/37/39-45-60
• TSCA Listed: 是
• GHS Pictograms: GHS05
• GHS Hazard statements: H314-H318
• GHS Precautionary statements: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A

Product Information

• Purity: 94%; 95%; 95+%

DETAILS

MP Biomedicals - 05212055

MP Biomedicals Rare Chemical collection