(1R,4R)-5-ethylidenebicyclo[2.2.1]hept-2-ene

• ChemBase ID: 147154
• Molecular Formular: C9H12
• Molecular Mass: 120.19158
• Monoisotopic Mass: 120.09390038
• SMILES: C/C=C\1/C[C@H]2C[C@@H]1C=C2
• Canonical SMILES: C/C=C\1/C[C@H]2C[C@@H]1C=C2
• InChI: InChI=1S/C9H12/c1-2-8-5-7-3-4-9(8)6-7/h2-4,7,9H,5-6H2,1H3/t7-,9-/m0/s1
• InChIKey: OJOWICOBYCXEKR-CBAPKCEASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,4R)-5-ethylidenebicyclo[2.2.1]hept-2-ene
• IUPAC Traditional name: (1R,4R)-5-ethylidenebicyclo[2.2.1]hept-2-ene
• Synonyms: 5-Ethylidene-2-norbornene

Database IDs

• CAS Number: 16219-75-3
• EC Number: 240-347-7
• MDL Number: MFCD00167576
• PubChem SID: 24849136; 162241345
• PubChem CID: 10909559

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.2972422
• LogD (pH = 7.4): 2.2972422
• Log P: 2.2972422
• Molar Refractivity: 41.4162 cm^3
• Polarizability: 15.418333 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 146 °C(lit.)
• Flash Point: 100.4 °F; 38 °C
• Density: 0.893 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.49(lit.)
• Vapor Pressure: 4.6 mmHg ( 20 °C)
• Vapor Density: 4.1 (vs air)

Safety Information

• RTECS: RB9450000
• European Hazard Symbols: Harmful (Xn)
• UN Number: 2929
• German water hazard class: 2
• Hazard Class: 6.1
• Packing Group: 2
• Risk Statements: 10-22-36/37/38
• Safety Statements: 16-26-36/37/39
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Warning
• Explode Limits: ~6.4 %
• GHS Hazard statements: H226-H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 2929 6.1/PG 2

Product Information

• Purity: 99%
• Contains: 100-200 ppm BHT as inhibitor
• Empirical Formula (Hill Notation): C9H12

DETAILS

Sigma Aldrich - 151467

Packaging
100, 500 mL in glass bottle
2 L in glass bottle