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CAS 1271-28-9 Nickelocene molecular structure lightbox
CAS RN: 1271-28-9

Nickelocene

Product Availability

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3 package records3 with current stock1 grade group
Batch No.PackageAvailabilityInquiry
Batchno.20250520 1g In stock Inquiry
Batchno.20260212 25g In stock Inquiry
Batchno.20251112 5g In stock Inquiry
  • Product code: SSC-034617
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 25g
  • Available purity: ≥97%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 1271-28-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
25g ≥97% 0 Out of Stock Shanghai Inquiry

1271-28-9 / bis(cyclopenta-1,3-diene);nickel(2+)

Standard CAS: 1271-28-9 Multi CAS: No
Basic Information Physical Properties Computed Properties Safety & Transport

Basic Information

CAS
1271-28-9
Multi CAS
No
Molecular Formula
C10H10Ni
Molecular Weight
188.880000
Exact Mass
188.013592
SMILES
[CH-]1C=CC=C1.[CH-]1C=CC=C1.[Ni+2]
InChI
InChI=1S/2C5H5.Ni/c2*1-2-4-5-3-1;/h2*1-5H;/q2*-1;+2
InChIKey
KZPXREABEBSAQM-UHFFFAOYSA-N

Physical Properties

Melting Point
340 to 343 °F (NTP, 1992)
Physical Description
Nickelocene is a dark liquid in an 8-10% solution in toluene. Insoluble in water. (NTP, 1992) Dark liquid in an 8-10% solution in toluene; [CAMEO] Dark green crystals; [Hawley]
State
Solid
Storage Conditions
STORAGE PRECAUTIONS: You should keep this material in a tightly-closed container under an inert atmosphere, and store it at refrigerated temperatures. (NTP, 1992)

Computed Properties

Structural Parameters

Heavy atom count
11
Aromatic heavy atom count
10
H-bond acceptors
2
Molar refractivity
44.07
TPSA
0.0000

LogP / Solubility

WLOGP
2.81
MLOGP
2.47
XLogP3
2.81
Consensus LogP
2.7
Log S (ESOL)
-3.45
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.14
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.22
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.88

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

Safety & Transport

Pictogram(s)
Flammable Irritant Health Hazard
Signal
Danger
GHS Hazard Statements
H228 (91.7%): Flammable solid [Danger Flammable solids] H302 (97.9%): Harmful if swallowed [Warning Acute toxicity, oral] H317 (97.9%): May cause an allergic skin reaction [Warning Sensitization, Skin] H350 (95.8%): May cause cancer [Danger Carcinogenicity]
Precautionary Statement Codes
P203, P210, P240, P241, P261, P264, P270, P272, P280, P301+P317, P302+P352, P318, P321, P330, P333+P317, P362+P364, P370+P378, P405, and P501

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