(2S,3R)-3-phenylaziridine-2-carbaldehyde

• ChemBase ID: 141335
• Molecular Formular: C9H9NO
• Molecular Mass: 147.17386
• Monoisotopic Mass: 147.06841391
• SMILES: c1ccc(cc1)[C@@H]1[C@H](N1)C=O
• Canonical SMILES: O=C[C@H]1N[C@@H]1c1ccccc1
• InChI: InChI=1S/C9H9NO/c11-6-8-9(10-8)7-4-2-1-3-5-7/h1-6,8-10H/t8-,9-/m1/s1
• InChIKey: ROCQNVNJGDESAQ-RKDXNWHRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,3R)-3-phenylaziridine-2-carbaldehyde
• IUPAC Traditional name: (2S,3R)-3-phenylaziridine-2-carbaldehyde
• Synonyms: 6-Phenyl-2-(3-phenyl-2-aziridinyl)-3-oxa-1-azabicyclo[3.1.0]hexan-4-ol; 3-Phenylaziridine-2-carboxaldehyde dimer; 3-苯基氮杂环丙烷-2-甲醛二聚物; 6-苯基-2-(3-苯基-2-氮丙啶基)-3-氧杂-1-氮杂双环[3.1.0]己烷-4-醇

Database IDs

• CAS Number: 919101-04-5
• PubChem SID: 162235569
• PubChem CID: 55300437

CALCULATED PROPERTIES

• Acid pKa: 15.819626
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.890147
• LogD (pH = 7.4): 0.9503361
• Log P: 0.95116013
• Molar Refractivity: 41.9117 cm^3
• Polarizability: 16.722422 Å^3
• Polar Surface Area: 39.01 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 132-136 °C

Safety Information

• European Hazard Symbols: Flammable (F); Irritant (Xi)
• UN Number: 1325
• German water hazard class: 3
• Hazard Class: 4.1
• Packing Group: 3
• Risk Statements: 11-37/38-41-42/43
• Safety Statements: 22-26-36/37/39-45
• GHS Pictograms: GHS02; GHS05; GHS07; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H228-H315-H318-H334-H335
• GHS Precautionary statements: P210-P261-P280-P305 + P351 + P338-P342 + P311
• Personal Protective Equipment: Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 1325 4.1/PG 3

Product Information

• Empirical Formula (Hill Notation): C18H18N2O2

DETAILS

Sigma Aldrich - 695556

Packaging
1 g in glass bottle
250 mg in glass bottle