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

• ChemBase ID: 149877
• 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+/m1/s1
• InChIKey: YVCOJTATJWDGEU-APPZFPTMSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 14212-54-5
• MDL Number: MFCD00064482
• PubChem SID: 24856729; 162244039
• PubChem CID: 10953562

CALCULATED PROPERTIES

• 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
• Polar Surface Area: 12.53 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 201-207 °C(lit.)
• Flash Point: 156.2 °F; 69 °C
• Density: 1.006 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.518(lit.)
• Optical Rotation: [α]20/D +110°, neat

Safety Information

• RTECS: DA0177000
• 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: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 97%
• Optical Purity: ee: 99% (GLC)
• Empirical Formula (Hill Notation): C9H10O

DETAILS

Sigma Aldrich - 277037

Packaging
1 g in glass bottle
Application
Chiral building block. Tool for studying enzyme hydrolysis rates.1