(1s,4s)-bicyclo[2.2.1]hepta-2,5-diene

• ChemBase ID: 147173
• Molecular Formular: C7H8
• Molecular Mass: 92.13842
• Monoisotopic Mass: 92.06260026
• SMILES: C1[C@H]2C=C[C@@H]1C=C2
• Canonical SMILES: C1=C[C@@H]2C[C@H]1C=C2
• InChI: InChI=1S/C7H8/c1-2-7-4-3-6(1)5-7/h1-4,6-7H,5H2/t6-,7+
• InChIKey: SJYNFBVQFBRSIB-KNVOCYPGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1s,4s)-bicyclo[2.2.1]hepta-2,5-diene
• IUPAC Traditional name: (1s,4s)-bicyclo[2.2.1]hepta-2,5-diene
• Synonyms: NBD; 2,5-Norbornadiene; Bicyclo[2.2.1]hepta-2,5-diene; 2,5-降冰片二烯; 二环[2.2.1]庚-2,5-二烯

Database IDs

• CAS Number: 121-46-0
• EC Number: 204-472-0
• MDL Number: MFCD00082301
• Beilstein Number: 506224
• PubChem SID: 162241364; 24891712
• PubChem CID: 8473

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 1.6093123
• LogD (pH = 7.4): 1.6093123
• Log P: 1.6093123
• Molar Refractivity: 32.5332 cm^3
• Polarizability: 11.724419 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 89 °C(lit.)
• Flash Point: -21 °C; -5.8 °F
• Density: 0.906 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.470; n20/D 1.470(lit.)

Safety Information

• RTECS: RB6535000
• European Hazard Symbols: Flammable (F)
• UN Number: 2251
• German water hazard class: 2
• Hazard Class: 3
• Packing Group: 2
• Risk Statements: 11
• Safety Statements: 16; 16-23
• 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 2251 3/PG 2

Product Information

• Purity: ≥95.0% (GC); 98%
• Grade: purum
• Contains: 0.05-0.25% BHT as inhibitor
• Empirical Formula (Hill Notation): C7H8

DETAILS

Sigma Aldrich - B33803

Features and Benefits
Intermediate in prostaglandin synthesis.1
Packaging
5, 100, 500 mL in glass bottle
Application
Intermediate in prostaglandin synthesis.1

Sigma Aldrich - 14349

Features and Benefits
Intermediate in prostaglandin synthesis.1