(2R,3S)-1,2,3-triphenylaziridine

• ChemBase ID: 136859
• Molecular Formular: C20H17N
• Molecular Mass: 271.35568
• Monoisotopic Mass: 271.13609955
• SMILES: c1ccc(cc1)[C@@H]1[C@@H](N1c1ccccc1)c1ccccc1
• Canonical SMILES: c1ccc(cc1)N1[C@H]([C@H]1c1ccccc1)c1ccccc1
• InChI: InChI=1S/C20H17N/c1-4-10-16(11-5-1)19-20(17-12-6-2-7-13-17)21(19)18-14-8-3-9-15-18/h1-15,19-20H/t19-,20+,21?
• InChIKey: BHAJUXABDQWRKH-WCRBZPEASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3S)-1,2,3-triphenylaziridine
• IUPAC Traditional name: (2R,3S)-1,2,3-triphenylaziridine
• Synonyms: cis-1,2,3-Triphenylaziridine; 顺-1,2,3-三苯偶氮基丙啶

Database IDs

• CAS Number: 7042-42-4
• MDL Number: MFCD00674021
• PubChem SID: 162231126; 24868673
• PubChem CID: 1550757

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 5.4782453
• LogD (pH = 7.4): 5.4782453
• Log P: 5.4782453
• Molar Refractivity: 87.0832 cm^3
• Polarizability: 33.726334 Å^3
• Polar Surface Area: 3.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 98-102 °C(lit.)

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22
• Safety Statements: 36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H332
• GHS Precautionary statements: P280
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 98%
• Empirical Formula (Hill Notation): C20H17N