1-(4-methylbenzenesulfonyl)aziridine

• ChemBase ID: 141801
• Molecular Formular: C9H11NO2S
• Molecular Mass: 197.25414
• Monoisotopic Mass: 197.0510496
• SMILES: Cc1ccc(cc1)S(=O)(=O)N1CC1
• Canonical SMILES: Cc1ccc(cc1)S(=O)(=O)N1CC1
• InChI: InChI=1S/C9H11NO2S/c1-8-2-4-9(5-3-8)13(11,12)10-6-7-10/h2-5H,6-7H2,1H3
• InChIKey: VBNWSEVVMYMVLC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-methylbenzenesulfonyl)aziridine
• IUPAC Traditional name: 1-(4-methylbenzenesulfonyl)aziridine
• Synonyms: N-(p-Toluenesulfonyl)aziridine; N-(p-Tolylsulfonyl)aziridine; N-Tosylaziridine; 1-[(4-Methylphenyl)sulfonyl]aziridine; 1-(p-Tolylsulfonyl)aziridine; 1-(p-Toluenesulfonyl)aziridine; 1-(p-Toluenesulfonyl)ethylenimine; 1-Tosylaziridine; N-Tosylaziridine; N-[(4-Methylphenyl)sulfonyl]aziridine; N-p-Tosylaziridine; N-Tosylaziridine; 1-[(4-methylbenzene)sulfonyl]aziridine; N-(对甲苯基磺酰基)氮杂环丙烷; N-(对甲苯磺酰基)氮杂环丙烷; N-甲苯磺酰基氮杂环丙烷

Database IDs

• CAS Number: 3634-89-7
• MDL Number: MFCD00188412
• Beilstein Number: 154388
• PubChem SID: 162236035
• PubChem CID: 561274

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.3685251
• LogD (pH = 7.4): 1.3685251
• Log P: 1.3685251
• Molar Refractivity: 51.0815 cm^3
• Polarizability: 20.330595 Å^3
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.352

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36/37/38
• Safety Statements: 26-36/37
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: -20°C

Product Information

• Purity: ≥98.0% (HPLC); 95%; 97%; 98%
• Empirical Formula (Hill Notation): C9H11NO2S

DETAILS

Sigma Aldrich - 712728

Application
Reagent for beta-aminoethylation1,2
Packaging
1, 5 g in glass bottle

Toronto Research Chemicals - T585250

Reagent for beta-aminoethylation as well as for chemical fixation of carbon dioxide via ring expansion reaction under atmospheric pressure.

REFERENCES

• Zollinger, J.L. et al.: J. Macromol. Sci Chem., 3, 1443 (1969)
• Sudo, A. et al.: Tetrahed. Lett., 45, 1363 (1969)