(1R,4S)-bicyclo[2.2.1]hept-2-ene

• ChemBase ID: 144968
• Molecular Formular: C7H10
• Molecular Mass: 94.1543
• Monoisotopic Mass: 94.07825032
• SMILES: C1C[C@H]2C[C@@H]1C=C2
• Canonical SMILES: C1C[C@@H]2C[C@H]1C=C2
• InChI: InChI=1S/C7H10/c1-2-7-4-3-6(1)5-7/h1-2,6-7H,3-5H2/t6-,7+
• InChIKey: JFNLZVQOOSMTJK-KNVOCYPGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,4S)-bicyclo[2.2.1]hept-2-ene
• IUPAC Traditional name: norbornylene
• Synonyms: 2-Norbornene; Norbornylene; Bicyclo[2.2.1]hept-2-ene; 2-降冰片烯; 双环[2.2.1]庚-2-烯; 降冰片烯

Database IDs

• CAS Number: 498-66-8
• EC Number: 207-866-0
• MDL Number: MFCD00082304
• Beilstein Number: 1098544
• PubChem SID: 24848590; 162239180; 24897631
• PubChem CID: 638051

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 1.971234
• LogD (pH = 7.4): 1.971234
• Log P: 1.971234
• Molar Refractivity: 31.4166 cm^3
• Polarizability: 11.953935 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 44-46 °C; 44-46 °C(lit.)
• Boiling Point: 96 °C(lit.)
• Flash Point: -14 °C; 17.6 °F; 6.8 °F; -8 °C

Safety Information

• RTECS: RB7900000
• European Hazard Symbols: Flammable (F); Nature polluting (N); Irritant (Xi)
• UN Number: 1325
• German water hazard class: 1
• Hazard Class: 4.1
• Packing Group: 2
• Risk Statements: 11; 11-36-51/53
• Safety Statements: 9-16-26-29-33-61; 9-16-29-33
• GHS Pictograms: GHS02; GHS07; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H228; H228-H319-H411
• GHS Precautionary statements: P210; P210-P273-P305 + P351 + P338
• 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: ≥95.0% (GC); 99%
• Grade: purum
• Empirical Formula (Hill Notation): C7H10

DETAILS

Sigma Aldrich - N32407

Packaging
5, 100, 500 g in glass bottle