(2S)-2-[(triphenylmethoxy)methyl]oxirane

• ChemBase ID: 144965
• Molecular Formular: C22H20O2
• Molecular Mass: 316.393
• Monoisotopic Mass: 316.14632988
• SMILES: c1ccc(cc1)C(c1ccccc1)(c1ccccc1)OC[C@@H]1CO1
• Canonical SMILES: O1C[C@H]1COC(c1ccccc1)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C22H20O2/c1-4-10-18(11-5-1)22(24-17-21-16-23-21,19-12-6-2-7-13-19)20-14-8-3-9-15-20/h1-15,21H,16-17H2/t21-/m0/s1
• InChIKey: XFSXUCMYFWZRAF-NRFANRHFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-[(triphenylmethoxy)methyl]oxirane
• IUPAC Traditional name: (2S)-2-[(triphenylmethoxy)methyl]oxirane
• Synonyms: (S)-(-)-Glycidyl trityl ether; (S)-(-)-Trityl glycidyl ether; (S)-(-)-缩水甘油三苯甲基醚; 三苯甲基-(S)-缩水甘油醚

Database IDs

• CAS Number: 129940-50-7
• MDL Number: MFCD00723373; MFCD00273373
• PubChem SID: 162239177; 24869145
• PubChem CID: 7168113

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.1227713
• LogD (pH = 7.4): 5.1227713
• Log P: 5.1227713
• Molar Refractivity: 96.8074 cm^3
• Polarizability: 37.57349 Å^3
• Polar Surface Area: 21.76 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 99-102 °C(lit.); 99-102°C
• Optical Rotation: [α]20/D -10.5°, c = 1 in chloroform; -10.5 (c=1 in chloroform)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 97%; 98%; 98%, ee 98%
• Optical Purity: ee: 98% (GLC)
• Empirical Formula (Hill Notation): C22H20O2

DETAILS

Sigma Aldrich - 456268

Packaging
5 g in glass bottle