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

• ChemBase ID: 147549
• Molecular Formular: C9H12
• Molecular Mass: 120.19158
• Monoisotopic Mass: 120.09390038
• SMILES: C=CC1C[C@H]2C[C@@H]1C=C2
• Canonical SMILES: C=CC1C[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,1,5-6H2/t7-,8?,9-/m0/s1
• InChIKey: INYHZQLKOKTDAI-SMOXQLQSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,4R)-5-ethenylbicyclo[2.2.1]hept-2-ene
• IUPAC Traditional name: (1S,4R)-5-ethenylbicyclo[2.2.1]hept-2-ene
• Synonyms: 5-Vinyl-2-norbornene, mixture of endo and exo; 5-乙烯基双环[2.2.1]庚-2-烯（内型和外型异构体混合物）

Database IDs

• CAS Number: 3048-64-4
• EC Number: 221-259-8
• MDL Number: MFCD00080691
• PubChem SID: 162241737; 24848915
• PubChem CID: 12476592

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.3988338
• LogD (pH = 7.4): 2.3988338
• Log P: 2.3988338
• Molar Refractivity: 40.6103 cm^3
• Polarizability: 15.418333 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -80 °C(lit.)
• Boiling Point: 141 °C(lit.)
• Flash Point: 28 °C; 82.4 °F
• Density: 0.841 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.481(lit.)
• Vapor Pressure: 6 mmHg ( 20 °C)
• Vapor Density: >1 (vs air)

Safety Information

• RTECS: RC0350000
• European Hazard Symbols: Irritant (Xi)
• UN Number: 1992
• German water hazard class: 2
• Hazard Class: 3
• Packing Group: 3
• Risk Statements: 10-36/38
• Safety Statements: 16-26-36/37
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H226-H315-H319
• GHS Precautionary statements: 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 1992 3/PG 3
• Storage Temperature: 2-8°C

Product Information

• Purity: 95%
• Contains: 100-200 ppm t-butylcatechol as inhibitor
• Empirical Formula (Hill Notation): C9H12

DETAILS

Sigma Aldrich - 148679

Packaging
25, 500 mL in glass bottle