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CAS 133186-55-7 3”,5”-Difluoro-4”-Hydroxyacetophenone molecular structure lightbox
CAS RN: 133186-55-7

3”,5”-Difluoro-4”-Hydroxyacetophenone

  • Product code: SSC-039864
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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 133186-55-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

133186-55-7 / 1-(3,5-difluoro-4-hydroxyphenyl)ethanone

Standard CAS: 133186-55-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
133186-55-7
Multi CAS
No
Molecular Formula
C8H6F2O2
Molecular Weight
172.130000
Exact Mass
172.033586
SMILES
CC(=O)C1=CC(=C(C(=C1)F)O)F
InChI
InChI=1S/C8H6F2O2/c1-4(11)5-2-6(9)8(12)7(10)3-5/h2-3,12H,1H3
InChIKey
QPXWOHYRUCULSO-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.12
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
1
Molar refractivity
38.03
TPSA
37.3

LogP / Solubility

WLOGP
1.87
MLOGP
1.64
XLogP3
1.5
Consensus LogP
1.67
Log S (ESOL)
-2.39
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.32
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.45
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)
-2.44

Drug-likeness / Medicinal Chemistry

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

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