(2S,3S)-2-methyl-3-phenyloxirane

• ChemBase ID: 148377
• Molecular Formular: C9H10O
• Molecular Mass: 134.1751
• Monoisotopic Mass: 134.07316494
• SMILES: C[C@H]1[C@@H](O1)c1ccccc1
• Canonical SMILES: C[C@@H]1O[C@H]1c1ccccc1
• InChI: InChI=1S/C9H10O/c1-7-9(10-7)8-5-3-2-4-6-8/h2-7,9H,1H3/t7-,9+/m0/s1
• InChIKey: YVCOJTATJWDGEU-IONNQARKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,3S)-2-methyl-3-phenyloxirane
• IUPAC Traditional name: (2S,3S)-2-methyl-3-phenyloxirane
• Synonyms: (2S,3S)-(-)-2-Methyl-3-phenyloxirane; trans-(-)-2-Methyl-3-phenyloxirane; (1S,2S)-(-)-1-Phenylpropylene oxide; (2S,3S)-(-)-2-甲基-3-苯基环氧乙烷; 反式-(-)-2-甲基-3-苯基环氧乙烷; (1S,2S)-(-)-1-苯基亚丙基环氧

Database IDs

• CAS Number: 4518-66-5
• MDL Number: MFCD00010400
• PubChem SID: 162242553; 24857293
• PubChem CID: 119448

CALCULATED PROPERTIES

• Polar Surface Area: 12.53 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.1538396
• LogD (pH = 7.4): 2.1538396
• Log P: 2.1538396
• Molar Refractivity: 39.7451 cm^3
• Polarizability: 15.821917 Å^3

PROPERTIES

Physical Property

• Flash Point: 156.2 °F; 69 °C
• Density: 1.003 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.517(lit.)
• Optical Rotation: [α]19/D -110°, neat

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 98%
• Optical Purity: ee: 99% (GLC)
• Empirical Formula (Hill Notation): C9H10O

DETAILS

Sigma Aldrich - 287792

Packaging
1, 5 g in glass bottle