(2S)-2-phenyloxirane

• ChemBase ID: 89529
• Molecular Formular: C8H8O
• Molecular Mass: 120.14852
• Monoisotopic Mass: 120.05751488
• SMILES: [C@H]1(c2ccccc2)CO1
• Canonical SMILES: O1C[C@@H]1c1ccccc1
• InChI: InChI=1S/C8H8O/c1-2-4-7(5-3-1)8-6-9-8/h1-5,8H,6H2/t8-/m1/s1
• InChIKey: AWMVMTVKBNGEAK-MRVPVSSYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-phenyloxirane
• IUPAC Traditional name: (S)-styrene oxide
• Synonyms: (S)-Phenyloxirane; (S)-(+)-Epoxyethylbenzene; (S)-Phenylethylene oxide; (S)-Styrene oxide; (S)-Phenyloxirane; (S)-(-)-Phenyloxirane; (S)-(-)-Styrene oxide; (S)-2-Phenyloxirane; (R)-(+)-Epoxystyrene; (R)-(+)-2-Phenyloxirane; (R)-(+)-Styrene oxide; (S)-氧化苯乙烯; (S)-环氧苯乙烷; (S)-苯基环氧乙烷; (S)-(-)-环氧乙基苯; (S)-(-)-氧化苯乙烯; (R)-氧化苯乙烯

Database IDs

• CAS Number: 20780-53-4; 20780-54-5
• MDL Number: MFCD00066210; MFCD00064310
• Beilstein Number: 3587977; 1984
• PubChem SID: 24878441; 162076409
• PubChem CID: 114946

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.7372646
• LogD (pH = 7.4): 1.7372646
• Log P: 1.7372646
• Molar Refractivity: 35.3263 cm^3
• Polarizability: 13.976154 Å^3
• Polar Surface Area: 12.53 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 192-194 °C(lit.); 192-194°C; 194°C
• Flash Point: 174.2 °F; 74°C(165°F); 79 °C
• Density: 1.051; 1.051 g/mL at 20 °C(lit.); 1.051 g/mL at 25 °C(lit.)
• Refractive Index: 1.5350; n20/D 1.535; n20/D 1.535(lit.)
• Optical Rotation: [α]/D +24±2°, c = 1 in chloroform; [α]/D -33±2°, neat; [α]20/D -33°, neat; +32 (neat)

Safety Information

• RTECS: CZ9625010; CZ9625030
• European Hazard Symbols: Toxic (T)
• UN Number: 2810; UN2810
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3; III
• Risk Statements: 45-20/21-36/38; 45-21-36
• Safety Statements: 53-26-36/37-45; 53-45
• TSCA Listed: 否
• GHS Pictograms: GHS06; GHS07; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H311-H315-H319-H331-H350; H350-H312-H319-H227
• GHS Precautionary statements: P201-P261-P280-P305 + P351 + P338-P311; P210-P280-P305+P351+P338-P302+P352-P405-P501A
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 2810 6.1/PG 3
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥97.5% (GC); ≥98.0% (sum of enantiomers, HPLC); 95+%; 98%
• Grade: produced by BASF; purum
• Optical Purity: ee: 98% (HPLC); enantiomeric excess: ≥97.5%
• Empirical Formula (Hill Notation): C8H8O

DETAILS

Sigma Aldrich - 726834

Packaging
25, 100 g in glass bottle
Legal Information
ChiPros is a registered trademark of BASF SE

Sigma Aldrich - 540102

Packaging
5, 25 g in glass bottle
Legal Information
Manufactured under license by Shasun Chemicals and Drugs Limited, using Jacobsen HKR technology

Sigma Aldrich - 78885

Application
Chiral building block for synthetic purposes