(2S)-oxiran-2-ylmethyl 4-nitrobenzoate

• ChemBase ID: 148635
• Molecular Formular: C10H9NO5
• Molecular Mass: 223.18216
• Monoisotopic Mass: 223.04807239
• SMILES: c1cc(ccc1C(=O)OC[C@@H]1CO1)[N+](=O)[O-]
• Canonical SMILES: O=C(c1ccc(cc1)[N+](=O)[O-])OC[C@H]1OC1
• InChI: InChI=1S/C10H9NO5/c12-10(16-6-9-5-15-9)7-1-3-8(4-2-7)11(13)14/h1-4,9H,5-6H2/t9-/m0/s1
• InChIKey: MUWIANZPEBMVHH-VIFPVBQESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-oxiran-2-ylmethyl 4-nitrobenzoate
• IUPAC Traditional name: (2S)-oxiran-2-ylmethyl 4-nitrobenzoate
• Synonyms: (2S)-(+)-Glycidyl 4-nitrobenzoate; (S)-(+)-Oxirane-2-methanol 4-nitrobenzoate; (S)-(+)-Glycidyl 4-nitrobenzoate; (S)-(+)-对硝基苯磺酸缩水甘油酯; (S)-(+)-环氧乙烷-2-甲醇 4-硝基苯甲酸酯; (2S)-(+)-缩水甘油基 4-硝基苯甲酸酯; (S)-(+)-对硝基苯磺酸缩水甘油酯

Database IDs

• CAS Number: 115459-65-9
• MDL Number: MFCD00064490
• Beilstein Number: 87687
• PubChem SID: 162242810; 24858095
• PubChem CID: 146568

CALCULATED PROPERTIES

• LogD (pH = 7.4): 1.7579736
• Log P: 1.7579736
• Molar Refractivity: 54.1527 cm^3
• Polarizability: 20.391794 Å^3
• Polar Surface Area: 84.65 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.7579736

PROPERTIES

Physical Property

• Melting Point: 58-61 °C; 60-62 °C(lit.)
• Optical Rotation: [α]19/D +37°, c = 1.08 in chloroform; [α]20/D +37±2°, c = 1% in chloroform

Safety Information

• RTECS: RR0511020
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥97.0% (GC); 98%
• Grade: purum
• Empirical Formula (Hill Notation): C10H9NO5

DETAILS

Sigma Aldrich - 300446

包装
1 g in glass bottle