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CAS 154258-06-7 1-(3-chloro-2,4-difluorophenyl)ethanone molecular structure lightbox
CAS RN: 154258-06-7

1-(3-chloro-2,4-difluorophenyl)ethanone

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250812 100mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS154258-06-7
  • Purity/Analytical Methods: >99.0%
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154258-06-7 / 1-(3-chloro-2,4-difluorophenyl)ethanone

Standard CAS: 154258-06-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
154258-06-7
Multi CAS
No
Molecular Formula
C8H5ClF2O
Molecular Weight
190.570000
Exact Mass
189.999699
SMILES
CC(=O)C1=C(C(=C(C=C1)F)Cl)F
InChI
InChI=1S/C8H5ClF2O/c1-4(12)5-2-3-6(10)7(9)8(5)11/h2-3H,1H3
InChIKey
SXJZGJHYBNZBAX-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
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
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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