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CAS 1017777-45-5 4′-CHLORO-2′,6′-DIFLUOROACETOPHENONE molecular structure lightbox
CAS RN: 1017777-45-5

4′-CHLORO-2′,6′-DIFLUOROACETOPHENONE

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250904 250mg / 1g Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS1017777-45-5
  • Purity/Analytical Methods: >99.0%
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1017777-45-5 / 1-(4-chloro-2,6-difluorophenyl)ethanone

4'-CHLORO-2',6'-DIFLUOROACETOPHENONE | 1-(4-chloro-2,6-difluorophenyl)ethanone | MFCD09832259

Standard CAS: 1017777-45-5 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1017777-45-5
Multi CAS
No
Molecular Formula
C8H5ClF2O
Molecular Weight
190.570000
Exact Mass
189.999699
SMILES
CC(=O)C1=C(C=C(C=C1F)Cl)F
InChI
InChI=1S/C8H5ClF2O/c1-4(12)8-6(10)2-5(9)3-7(8)11/h2-3H,1H3
InChIKey
VEZAUYYYYPJSKR-UHFFFAOYSA-N
Synonyms
4'-CHLORO-2',6'-DIFLUOROACETOPHENONE 1-(4-chloro-2,6-difluorophenyl)ethanone MFCD09832259 Ethanone, 1-(4-chloro-2,6-difluorophenyl)- 1-(4-chloro-2,6-difluorophenyl)ethan-1-one

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.12
Rotatable bonds
1
H-bond acceptors
1
Molar refractivity
41.37
TPSA
17.07

LogP / Solubility

WLOGP
2.82
MLOGP
2.48
XLogP3
2.4
Consensus LogP
2.57
Log S (ESOL)
-3.1
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.16
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.36
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)
-1.88

Drug-likeness / Medicinal Chemistry

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

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
Precautionary Statement Codes
P264, P264+P265, P280, P302+P352, P305+P351+P338, P321, P332+P317, P337+P317, and P362+P364

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