(2S)-2-(2-bromoethyl)oxirane

• ChemBase ID: 158398
• Molecular Formular: C4H7BrO
• Molecular Mass: 151.00178
• Monoisotopic Mass: 149.96802684
• SMILES: C1[C@@H](O1)CCBr
• Canonical SMILES: BrCC[C@H]1CO1
• InChI: InChI=1S/C4H7BrO/c5-2-1-4-3-6-4/h4H,1-3H2/t4-/m0/s1
• InChIKey: ZKODPGZNBMIZFX-BYPYZUCNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-(2-bromoethyl)oxirane
• IUPAC Traditional name: (2S)-2-(2-bromoethyl)oxirane
• Synonyms: (S)-(-)-4-Bromo-1,2-epoxybutane; (S)-(-)-(2-Bromoethyl)oxirane; (S)-(-)-4-溴-1,2-环氧丁烷; (S)-(-)-(2-溴乙基)环氧乙烷

Database IDs

• CAS Number: 61847-07-2
• MDL Number: MFCD00042984
• Beilstein Number: 1560144
• PubChem SID: 162252534; 24850280
• PubChem CID: 12442451

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.9227364
• LogD (pH = 7.4): 0.9227364
• Log P: 0.9227364
• Molar Refractivity: 27.9059 cm^3
• Polarizability: 10.964127 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 80 °C/50 mmHg(lit.)
• Flash Point: 138.2 °F; 59 °C
• Density: 1.521 g/mL at 20 °C(lit.)
• Refractive Index: n20/D 1.476
• Optical Rotation: [α]20/D -26±1°, c = 0.3% in chloroform

Safety Information

• European Hazard Symbols: Irritant (Xi)
• UN Number: 1993
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3
• Risk Statements: 36/37/38
• Safety Statements: 23-26-36
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H226-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
• RID/ADR: UN 1993 3/PG 3

Product Information

• Purity: ≥90% (sum of enantiomers, GC)
• Grade: technical
• Empirical Formula (Hill Notation): C4H7BrO

DETAILS

Sigma Aldrich - 16995

Other Notes
Versatile bifunctional chiral building block with two different electrophilic centers 1,2
Packaging
1 mL in glass bottle