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CAS 1342158-87-5 1-Difluoromethoxy-2-ethynyl-benzene molecular structure lightbox
CAS RN: 1342158-87-5

1-Difluoromethoxy-2-ethynyl-benzene

  • Product code: SSC-041667
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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: 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 1342158-87-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

1342158-87-5 / 1-(difluoromethoxy)-2-ethynylbenzene

Standard CAS: 1342158-87-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1342158-87-5
Multi CAS
No
Molecular Formula
C9H6F2O
Molecular Weight
168.140000
Exact Mass
168.038671
SMILES
C#CC1=CC=CC=C1OC(F)F
InChI
InChI=1S/C9H6F2O/c1-2-7-5-3-4-6-8(7)12-9(10)11/h1,3-6,9H
InChIKey
XMEAIJWQSPPMCQ-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
41.01
TPSA
9.23

LogP / Solubility

WLOGP
2.27
MLOGP
1.99
XLogP3
3.1
Consensus LogP
2.45
Log S (ESOL)
-2.55
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.58
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.88
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)
-2.13

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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