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CAS 456-39-3 3-chlorobenzenediazonium tetrafluorborate molecular structure lightbox
CAS RN: 456-39-3

3-chlorobenzenediazonium tetrafluorborate

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250109 1g Out of stock 1 business days Inquiry
  • Product code: starshine_CAS456-39-3
  • Purity/Analytical Methods: >99.0%
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456-39-3 / 3-chlorobenzenediazonium tetrafluoroborate

Standard CAS: 456-39-3 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
456-39-3
Multi CAS
Yes
Molecular Formula
C6H4BCLF4N2
Molecular Weight
226.370000
Exact Mass
226.009219
InChI
InChI=1S/C6H4ClN2.BF4/c7-5-2-1-3-6(4-5)9-8;2-1(3,4)5/h1-4H;/q+1;-1
InChIKey
LCEJXKGRCHEHOK-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
H-bond acceptors
1
Molar refractivity
46.38
TPSA
28.15

LogP / Solubility

WLOGP
4.12
MLOGP
3.63
XLogP3
4.12
Consensus LogP
3.96
Log S (ESOL)
-4.16
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.39
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.55
Class (SILICOS-IT)
Slightly 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)
-1.17

Drug-likeness / Medicinal Chemistry

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

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