lithio[(thiophen-2-ylcopperylidene)methylidene]amine

• ChemBase ID: 145327
• Molecular Formular: C5H3CuLiNS
• Molecular Mass: 179.63602
• Monoisotopic Mass: 178.94422215
• SMILES: [Li]N=C=[Cu]c1cccs1
• Canonical SMILES: [Li]N=C=[Cu]c1cccs1
• InChI: InChI=1S/C4H3S.CN.Cu.Li/c1-2-4-5-3-1;1-2;;/h1-3H;;;/q;-1;;+1
• InChIKey: BDZYNOMLDVYLHW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: lithio[(thiophen-2-ylcopperylidene)methylidene]amine
• IUPAC Traditional name: lithio[(thiophen-2-ylcopperylidene)methylidene]amine
• Synonyms: Lithium 2-thienylcyanocuprate solution; 2-噻吩基氰铜酸锂 溶液

Database IDs

• CAS Number: 112426-02-5
• MDL Number: MFCD00013443
• PubChem SID: 24859429; 162239533
• PubChem CID: 16212041

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): -0.28037587
• LogD (pH = 7.4): 1.2917079
• Log P: 1.5691
• Molar Refractivity: 27.9386 cm^3
• Polarizability: 15.523306 Å^3
• Polar Surface Area: 12.36 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 1.4 °F; -17 °C
• Density: 0.895 g/mL at 25 °C

Safety Information

• European Hazard Symbols: Flammable (F); Irritant (Xi)
• UN Number: 1992
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 2
• Risk Statements: 11-19-36/37
• Safety Statements: 16-26
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H225-H319-H335
• GHS Precautionary statements: P210-P261-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 2
• Supplemental Hazard Statements: May form explosive peroxides.

Product Information

• Concentration: 0.25 M in THF
• Empirical Formula (Hill Notation): C5H3CuLiNS

DETAILS

Sigma Aldrich - 324175

Application
Useful reagent for the preparation of higher-order cuprates.1
Packaging
100, 800 mL in Sure/Seal™