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CAS 457628-36-3 1,4-difluoro-2-(prop-2-ynyloxy)benzene molecular structure lightbox
CAS RN: 457628-36-3

1,4-difluoro-2-(prop-2-ynyloxy)benzene

  • Product code: SSC-153394
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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: 0.1g
  • Available purity: ＞95%
  • 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 457628-36-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g ＞95% 0 Out of Stock Shenzhen Inquiry

457628-36-3 / 1,4-difluoro-2-prop-2-ynoxybenzene

Standard CAS: 457628-36-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
457628-36-3
Multi CAS
No
Molecular Formula
C9F2H6O
Molecular Weight
168.140000
Exact Mass
168.038671
InChI
InChI=1S/C9H6F2O/c1-2-5-12-9-6-7(10)3-4-8(9)11/h1,3-4,6H,5H2
InChIKey
KPPSWRAYBCQEKN-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.11
Rotatable bonds
2
H-bond acceptors
1
Molar refractivity
40.69
TPSA
9.23

LogP / Solubility

WLOGP
1.98
MLOGP
1.74
XLogP3
2.2
Consensus LogP
1.97
Log S (ESOL)
-2.37
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.37
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.63
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.34

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

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