(2S)-2-(phenoxymethyl)oxirane

• ChemBase ID: 157307
• Molecular Formular: C9H10O2
• Molecular Mass: 150.1745
• Monoisotopic Mass: 150.06807956
• SMILES: c1ccc(cc1)OC[C@@H]1CO1
• Canonical SMILES: O1C[C@H]1COc1ccccc1
• InChI: InChI=1S/C9H10O2/c1-2-4-8(5-3-1)10-6-9-7-11-9/h1-5,9H,6-7H2/t9-/m1/s1
• InChIKey: FQYUMYWMJTYZTK-SECBINFHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-(phenoxymethyl)oxirane
• IUPAC Traditional name: (2S)-2-(phenoxymethyl)oxirane
• Synonyms: (S)-α-(2-Oxiranyl)anisole; (S)-Glycidyl phenyl ether; (S)-2-Oxiranylanisole; (S)-α-(2-环氧乙基)苯甲醚; (S)-缩水甘油基苯基醚; (S)-2-苯氧甲基环氧乙烷

Database IDs

• CAS Number: 71031-03-3
• MDL Number: MFCD06659026
• PubChem SID: 162251444; 24845778
• PubChem CID: 1534345

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.6568412
• LogD (pH = 7.4): 1.6568412
• Log P: 1.6568412
• Molar Refractivity: 41.2659 cm^3
• Polarizability: 16.490126 Å^3
• Polar Surface Area: 21.76 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 159.8 °F; 71 °C

Safety Information

• European Hazard Symbols: Toxic (T)
• German water hazard class: 3
• Risk Statements: 45-20/21-37/38-41-43-52/53-68
• Safety Statements: 53-26-36/37/39-45-61
• GHS Pictograms: GHS05; GHS07; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H312-H315-H317-H318-H332-H335-H350
• GHS Precautionary statements: P201-P261-P280-P305 + P351 + P338-P308 + P313
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: ≥97.0% (sum of enantiomers, GC)
• Empirical Formula (Hill Notation): C9H10O2