(1R,2R,4R,5S,6S,7S)-tetracyclo[3.2.0.02,7.04,6]heptane

• ChemBase ID: 137143
• Molecular Formular: C7H8
• Molecular Mass: 92.13842
• Monoisotopic Mass: 92.06260026
• SMILES: C1[C@H]2[C@@H]3[C@H]2[C@H]2[C@@H]3[C@@H]12
• Canonical SMILES: C1[C@@H]2[C@H]3[C@@H]2[C@H]2[C@@H]1[C@@H]32
• InChI: InChI=1S/C7H8/c1-2-4-5(2)7-3(1)6(4)7/h2-7H,1H2/t2-,3+,4+,5-,6+,7-
• InChIKey: DGZUEIPKRRSMGK-BEOVHNCFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2R,4R,5S,6S,7S)-tetracyclo[3.2.0.0^2,^7.0^4,^6]heptane
• IUPAC Traditional name: (1R,2R,4R,5S,6S,7S)-tetracyclo[3.2.0.0^2,^7.0^4,^6]heptane
• Synonyms: Quadricyclo[2.2.1.02,6.03,5]heptane; Quadricyclane; 四环[2.2.1.02,6.03,5]庚烷; 四环庚烷

Database IDs

• CAS Number: 278-06-8
• EC Number: 205-994-1
• MDL Number: MFCD00074761
• PubChem SID: 162231408
• PubChem CID: 78961

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 0.77550554
• LogD (pH = 7.4): 0.77550554
• Log P: 0.77550554
• Molar Refractivity: 26.486 cm^3
• Polarizability: 10.709192 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 11 °C; 51.8 °F

Safety Information

• RTECS: XB7436000
• European Hazard Symbols: Flammable (F); Highly toxic (T+)
• UN Number: 1993
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 2
• Risk Statements: 11-26
• Safety Statements: 16-29-33-45
• GHS Pictograms: GHS02; GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H225-H330
• GHS Precautionary statements: P210-P260-P284-P310
• Personal Protective Equipment: Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P2 (EN 143) respirator cartridges, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 1993 3/PG 2

Product Information

• Purity: 99%
• Empirical Formula (Hill Notation): C7H8