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CAS 39802-78-3 4-(2-CHLOROPHENYL)BENZALDEHYDE molecular structure lightbox
CAS RN: 39802-78-3

4-(2-CHLOROPHENYL)BENZALDEHYDE

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260420 250mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS39802-78-3
  • Purity/Analytical Methods: >99.0%
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39802-78-3 / 4-(4-chlorophenyl)benzaldehyde

Standard CAS: 39802-78-3 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
39802-78-3
Multi CAS
Yes
Molecular Formula
C13H9CLO
Molecular Weight
216.660000
Exact Mass
216.034193
InChI
InChI=1S/C13H9ClO/c14-13-4-2-1-3-12(13)11-7-5-10(9-15)6-8-11/h1-9H
InChIKey
PGMYZSDMJRFWKS-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
12
Rotatable bonds
2
H-bond acceptors
1
Molar refractivity
62.28
TPSA
17.07

LogP / Solubility

WLOGP
3.82
MLOGP
3.36
XLogP3
4.4
Consensus LogP
3.86
Log S (ESOL)
-4.05
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.09
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.48
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.33

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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