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CAS 1782815-29-5 5-bromo-2-chloro-4-fluorobenzaldehyde molecular structure lightbox
CAS RN: 1782815-29-5

5-bromo-2-chloro-4-fluorobenzaldehyde

  • Product code: SSC-078756
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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: ＞97%
  • 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 1782815-29-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Shanghai Inquiry

1782815-29-5 / 5-bromo-2-chloro-4-fluorobenzaldehyde

Standard CAS: 1782815-29-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1782815-29-5
Multi CAS
No
Molecular Formula
C7H3BrClFO
Molecular Weight
237.450000
Exact Mass
235.903980
SMILES
C1=C(C(=CC(=C1Br)F)Cl)C=O
InChI
InChI=1S/C7H3BrClFO/c8-5-1-4(3-11)6(9)2-7(5)10/h1-3H
InChIKey
BYQYKULUMHCIEE-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
11
Aromatic heavy atom count
6
Rotatable bonds
1
H-bond acceptors
1
Molar refractivity
44.5
TPSA
17.07

LogP / Solubility

WLOGP
3.05
MLOGP
2.69
XLogP3
2.8
Consensus LogP
2.85
Log S (ESOL)
-3.57
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.71
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.86
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)
-2

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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