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CAS 1071-76-7 Zirconium(IV) Butoxide (ca. 80% in 1-Butanol) molecular structure lightbox
CAS RN: 1071-76-7

Zirconium(IV) Butoxide (ca. 80% in 1-Butanol)

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2 package records2 with current stock2 grade groups
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250714 50ml / 250ml / 1L Confirm by inquiry Shanghai, Shandong, Hebei, Guangdong Inquiry
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20251205 10ml / 50ml / 250ml / 1L Confirm by inquiry Shanghai, Shandong, Guangdong, Chongqing, Hebei Inquiry
  • Product code: ICTZ0016
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1071-76-7 / tetrakis(butan-1-olate);zirconium(4+)

Zirconium(IV) Tetrabutoxide | Zirconium butoxide | Tetrabutoxyzirconium

Standard CAS: 1071-76-7 Multi CAS: Yes
Basic Information Physical Properties Computed Properties Safety & Transport

Basic Information

CAS
1071-76-7
Multi CAS
Yes
Molecular Formula
C16H36O4Zr
Molecular Weight
383.680000
Exact Mass
382.166058
SMILES
CCCC[O-].CCCC[O-].CCCC[O-].CCCC[O-].[Zr+4]
InChI
InChI=1S/4C4H9O.Zr/c4*1-2-3-4-5;/h4*2-4H2,1H3;/q4*-1;+4
InChIKey
BSDOQSMQCZQLDV-UHFFFAOYSA-N
Synonyms
Zirconium(IV) Tetrabutoxide Zirconium butoxide Tetrabutoxyzirconium Zirconium tetrabutoxide Tetrabutyl zirconate

Physical Properties

Physical Description
Clear yellow viscous liquid; Available as Zirconium n-butoxide, 80% in n-butanol
State
Liquid

Computed Properties

Structural Parameters

Heavy atom count
21
Fraction Csp3
1
Rotatable bonds
8
H-bond acceptors
4
Molar refractivity
79.1
TPSA
92.24

LogP / Solubility

WLOGP
0.58
MLOGP
0.54
XLogP3
0.58
Consensus LogP
0.57
Log S (ESOL)
-2.06
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.13
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.6
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.65

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5

Safety & Transport

Pictogram(s)
Flammable Irritant
Signal
Warning
GHS Hazard Statements
H226 (79.9%): Flammable liquid and vapor [Warning Flammable liquids] H317 (80.1%): May cause an allergic skin reaction [Warning Sensitization, Skin] H319 (80.1%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
Precautionary Statement Codes
P210, P233, P240, P241, P242, P243, P261, P264+P265, P272, P280, P302+P352, P303+P361+P353, P305+P351+P338, P321, P333+P317, P337+P317, P362+P364, P370+P378, P403+P235, and P501

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