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

• ChemBase ID: 137748
• Molecular Formular: C8H10
• Molecular Mass: 106.165
• Monoisotopic Mass: 106.07825032
• SMILES: C=C1C[C@H]2C[C@@H]1C=C2
• Canonical SMILES: C=C1C[C@H]2C[C@@H]1C=C2
• InChI: InChI=1S/C8H10/c1-6-4-7-2-3-8(6)5-7/h2-3,7-8H,1,4-5H2/t7-,8-/m0/s1
• InChIKey: WTQBISBWKRKLIJ-YUMQZZPRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,4R)-5-methylidenebicyclo[2.2.1]hept-2-ene
• IUPAC Traditional name: (1R,4R)-5-methylidenebicyclo[2.2.1]hept-2-ene
• Synonyms: 5-Methylene-2-norbornene; 5-亚甲基-2-降莰烯

Database IDs

• CAS Number: 694-91-7
• MDL Number: MFCD00167575
• PubChem SID: 162232009
• PubChem CID: 25021948

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 1.9106072
• LogD (pH = 7.4): 1.9106072
• Log P: 1.9106072
• Molar Refractivity: 35.7427 cm^3
• Polarizability: 13.571364 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 39.2 °F; 4 °C

Safety Information

• European Hazard Symbols: Flammable (F)
• UN Number: 3295
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 2
• Risk Statements: 11
• Safety Statements: 16-29-33
• GHS Pictograms: GHS02
• GHS Signal Word: Danger
• GHS Hazard statements: H225
• GHS Precautionary statements: P210
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 3295 3/PG 2

Product Information

• Purity: 90%
• Grade: technical grade
• Empirical Formula (Hill Notation): C8H10