(2S)-2-(2-chloroethyl)oxirane

• ChemBase ID: 135627
• Molecular Formular: C4H7ClO
• Molecular Mass: 106.55078
• Monoisotopic Mass: 106.01854252
• SMILES: C1[C@@H](O1)CCCl
• Canonical SMILES: ClCC[C@H]1CO1
• InChI: InChI=1S/C4H7ClO/c5-2-1-4-3-6-4/h4H,1-3H2/t4-/m0/s1
• InChIKey: NKWKILGNDJEIOC-BYPYZUCNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-(2-chloroethyl)oxirane
• IUPAC Traditional name: (2S)-2-(2-chloroethyl)oxirane
• Synonyms: (S)-4-Chloro-1,2-epoxybutane; (S)-4-氯-1,2-环氧丁烷

Database IDs

• CAS Number: 948594-94-3
• MDL Number: MFCD06797336
• PubChem SID: 162229900; 24857443
• PubChem CID: 16211851

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.73724115
• LogD (pH = 7.4): 0.73724115
• Log P: 0.73724115
• Molar Refractivity: 24.9224 cm^3
• Polarizability: 9.936612 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: <131 °F; <55 °C

Safety Information

• European Hazard Symbols: Corrosive (C)
• UN Number: 3286
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 2
• Risk Statements: 10-20/21/22-34-40
• Safety Statements: 26-36/37/39-45
• GHS Pictograms: GHS02; GHS05; GHS06; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H226-H301-H312-H314-H332-H351
• GHS Precautionary statements: P280-P301 + P310-P305 + P351 + P338-P310
• Personal Protective Equipment: Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 3286 3/PG 2

Product Information

• Purity: ≥98.0% (sum of enantiomers, GC)
• Optical Purity: enantiomeric ratio: ≥98.5:1.5 (GC)
• Empirical Formula (Hill Notation): C4H7ClO