3-(oxiran-2-yl)-7-oxabicyclo[4.1.0]heptane

• ChemBase ID: 138419
• Molecular Formular: C8H12O2
• Molecular Mass: 140.17968
• Monoisotopic Mass: 140.08372962
• SMILES: C1CC2C(O2)CC1C1CO1
• Canonical SMILES: C1OC1C1CCC2C(C1)O2
• InChI: InChI=1S/C8H12O2/c1-2-6-7(10-6)3-5(1)8-4-9-8/h5-8H,1-4H2
• InChIKey: OECTYKWYRCHAKR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(oxiran-2-yl)-7-oxabicyclo[4.1.0]heptane
• IUPAC Traditional name: 4-vinylcyclohexene diepoxide
• Synonyms: 4-vinyl-1-cyclohexene diepoxide; 1,2-Epoxy-4-epoxyethylcyclohexane; 3-Epoxyethyl-7-oxabicyclo[4.1.0]heptane; Vinylcyclohexene dioxide; 3-环氧乙基-7-氧杂二环[4,1,0]庚烷; 4-乙烯基-1-环己烯二环氧化物; 二氧化乙烯基环己烯

Database IDs

• CAS Number: 106-87-6
• EC Number: 203-437-7
• MDL Number: MFCD00022354
• Beilstein Number: 106071
• PubChem SID: 162232675; 24889965
• PubChem CID: 7833

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.82715625
• LogD (pH = 7.4): 0.82715625
• Log P: 0.82715625
• Molar Refractivity: 35.9796 cm^3
• Polarizability: 14.678421 Å^3
• Polar Surface Area: 25.06 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 230-232 °C(lit.)
• Flash Point: 107 °C; 224.6 °F
• Density: 1.094 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.477(lit.); n20/D 1.479

Safety Information

• RTECS: RN8640000
• European Hazard Symbols: Toxic (T)
• UN Number: 2810
• German water hazard class: 1
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 23/24/25-68
• Safety Statements: 23-24-45
• GHS Pictograms: GHS06; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H311-H331-H351
• GHS Precautionary statements: P261-P280-P301 + P310-P311
• 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

Product Information

• Purity: ≥96.0% (GC); 97%
• Grade: for electron microscopy; purum
• Empirical Formula (Hill Notation): C8H12O2