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CAS 115551-95-6 ethyl 3,5-dichloro-4-fluorobenzoate molecular structure lightbox
CAS RN: 115551-95-6

ethyl 3,5-dichloro-4-fluorobenzoate

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250121 100mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS115551-95-6
  • Purity/Analytical Methods: >99.0%
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115551-95-6 / ethyl 3,5-dichloro-4-fluorobenzoate

ethyl 3,5-dichloro-4-fluorobenzoate | Benzoic acid, 3,5-dichloro-4-fluoro-, ethyl ester | MFCD12406867

Standard CAS: 115551-95-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
115551-95-6
Multi CAS
No
Molecular Formula
C9H7Cl2FO2
Molecular Weight
237.050000
Exact Mass
235.980713
SMILES
CCOC(=O)C1=CC(=C(C(=C1)Cl)F)Cl
InChI
InChI=1S/C9H7Cl2FO2/c1-2-14-9(13)5-3-6(10)8(12)7(11)4-5/h3-4H,2H2,1H3
InChIKey
MQSFWQYRNBDUCO-UHFFFAOYSA-N
Synonyms
ethyl 3,5-dichloro-4-fluorobenzoate Benzoic acid, 3,5-dichloro-4-fluoro-, ethyl ester MFCD12406867 SCHEMBL9328767 MQSFWQYRNBDUCO-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
2
H-bond acceptors
2
Molar refractivity
52.38
TPSA
26.3

LogP / Solubility

WLOGP
3.31
MLOGP
2.92
XLogP3
3.5
Consensus LogP
3.24
Log S (ESOL)
-3.58
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.89
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.19
Class (SILICOS-IT)
Slightly 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)
-1.82

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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