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CAS 653-13-4 2,2-Difluoro-2-Chloroacetophenone molecular structure lightbox
CAS RN: 653-13-4

2,2-Difluoro-2-Chloroacetophenone

  • Product code: SSC-174954
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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 653-13-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g >95% 0 Out of Stock Hong Kong Inquiry

653-13-4 / 1-(2-chlorophenyl)-2,2-difluoroethanone

Standard CAS: 653-13-4 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
653-13-4
Multi CAS
Yes
Molecular Formula
C8H5CLF2O
Molecular Weight
190.570000
Exact Mass
189.999699
InChI
InChI=1S/C8H5ClF2O/c9-6-4-2-1-3-5(6)7(12)8(10)11/h1-4,8H
InChIKey
LKUYWXJFPNOAFZ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.12
Rotatable bonds
2
H-bond acceptors
1
Molar refractivity
41.79
TPSA
17.07

LogP / Solubility

WLOGP
2.79
MLOGP
2.45
XLogP3
2.9
Consensus LogP
2.71
Log S (ESOL)
-3.02
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.14
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.45
Class (SILICOS-IT)
Poorly 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)
-1.9

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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