3-methylbenzene-1-sulfonic acid

• ChemBase ID: 301930
• Molecular Formular: C7H8O3S
• Molecular Mass: 172.20162
• Monoisotopic Mass: 172.01941512
• SMILES: Cc1cccc(c1)S(=O)(=O)O
• Canonical SMILES: Cc1cccc(c1)S(=O)(=O)O
• InChI: InChI=1S/C7H8O3S/c1-6-3-2-4-7(5-6)11(8,9)10/h2-5H,1H3,(H,8,9,10)
• InChIKey: JDQDSEVNMTYMOC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methylbenzene-1-sulfonic acid
• IUPAC Traditional name: 3-methylbenzenesulfonic acid
• Synonyms: 3-Methylbenzenesulfonic acid monohydrate; m-Toluenesulfonic acid monohydrate; 间甲苯磺酸一单水合物

Database IDs

• CAS Number: 312619-56-0
• MDL Number: MFCD00167130
• Beilstein Number: 2208421

CALCULATED PROPERTIES

• Acid pKa: -2.140611
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.7088225
• LogD (pH = 7.4): -0.7088248
• Log P: 1.6675739
• Molar Refractivity: 41.7217 cm^3
• Polarizability: 16.707178 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 165°C/0.1mm
• Refractive Index: 1.5270

Safety Information

• European Hazard Symbols: Corrosive (C)
• UN Number: UN2586
• Hazard Class: 8
• Packing Group: III
• Risk Statements: 34
• Safety Statements: 26-36/37/39-45
• TSCA Listed: 否
• 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: 97%