(1R,2S,4R,5S)-3-oxatricyclo[3.2.1.02,4]octane

• ChemBase ID: 148138
• Molecular Formular: C7H10O
• Molecular Mass: 110.1537
• Monoisotopic Mass: 110.07316494
• SMILES: C1C[C@H]2C[C@@H]1[C@H]1[C@@H]2O1
• Canonical SMILES: C1C[C@H]2C[C@@H]1[C@H]1[C@@H]2O1
• InChI: InChI=1S/C7H10O/c1-2-5-3-4(1)6-7(5)8-6/h4-7H,1-3H2/t4-,5+,6+,7-
• InChIKey: OHNNZOOGWXZCPZ-RNGGSSJXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2S,4R,5S)-3-oxatricyclo[3.2.1.0^2,^4]octane
• IUPAC Traditional name: (1R,2S,4R,5S)-3-oxatricyclo[3.2.1.0^2,^4]octane
• Synonyms: ENB; exo-2,3-Epoxynorbornane; 外-2,3-环氧降莰烷

Database IDs

• CAS Number: 3146-39-2
• EC Number: 221-558-3
• MDL Number: MFCD00074725
• PubChem SID: 24847346; 162242315
• PubChem CID: 11789154

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.1891445
• LogD (pH = 7.4): 1.1891445
• Log P: 1.1891445
• Molar Refractivity: 29.6669 cm^3
• Polarizability: 12.128409 Å^3
• Polar Surface Area: 12.53 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 122-124 °C(lit.)
• Flash Point: 10 °C; 50 °F

Safety Information

• RTECS: RB7176000
• European Hazard Symbols: Flammable (F)
• UN Number: 1325
• German water hazard class: 3
• Hazard Class: 4.1
• Packing Group: 2
• Risk Statements: 11
• Safety Statements: 16-27-33-36/37/39
• GHS Pictograms: GHS02
• GHS Signal Word: Danger
• GHS Hazard statements: H228
• GHS Precautionary statements: P210
• Personal Protective Equipment: Eyeshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 1325 4.1/PG 2

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C7H10O

DETAILS

Sigma Aldrich - 117803

Packaging
5, 25 g in glass bottle