(1S,4R,5S,6R)-5,6-dichloro-3,3-bis(trifluoromethyl)bicyclo[2.2.1]heptane-2,2-dicarbonitrile

• ChemBase ID: 155687
• Molecular Formular: C11H6Cl2F6N2
• Molecular Mass: 351.0751592
• Monoisotopic Mass: 349.98122288
• SMILES: C1[C@@H]2[C@H]([C@H]([C@H]1C(C2(C#N)C#N)(C(F)(F)F)C(F)(F)F)Cl)Cl
• Canonical SMILES: N#CC1(C#N)[C@@H]2C[C@H](C1(C(F)(F)F)C(F)(F)F)[C@@H]([C@@H]2Cl)Cl
• InChI: InChI=1S/C11H6Cl2F6N2/c12-6-4-1-5(7(6)13)9(10(14,15)16,11(17,18)19)8(4,2-20)3-21/h4-7H,1H2/t4-,5+,6-,7+/m1/s1
• InChIKey: NTESZNJQNKSALM-UCROKIRRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,4R,5S,6R)-5,6-dichloro-3,3-bis(trifluoromethyl)bicyclo[2.2.1]heptane-2,2-dicarbonitrile
• IUPAC Traditional name: (1S,4R,5S,6R)-5,6-dichloro-3,3-bis(trifluoromethyl)bicyclo[2.2.1]heptane-2,2-dicarbonitrile
• Synonyms: Cloflubicyne

Database IDs

• MDL Number: MFCD00236471
• PubChem SID: 162249825; 24892456
• PubChem CID: 3068122

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.1388943
• LogD (pH = 7.4): 3.1388943
• Log P: 3.1388943
• Molar Refractivity: 60.5844 cm^3
• Polarizability: 22.526625 Å^3
• Polar Surface Area: 47.58 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: solid

Safety Information

• European Hazard Symbols: Highly toxic (T+)
• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 1
• Risk Statements: 28
• Safety Statements: 7-22-26-36/37/39-45
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H300
• GHS Precautionary statements: P264-P301 + 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 P3 (EN 143) respirator cartridges
• RID/ADR: UN 2811 6.1/PG 1

Product Information

• Purity: ≥95% (NMR)
• Empirical Formula (Hill Notation): C11H6Cl2F6N2

DETAILS

Sigma Aldrich - C1983

General description
Potent non-competitive GABA antagonist; convulsant; laboratory insecticide.