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CAS 27682-64-0 5-CHLORO-2-ETHOXYBENZALDEHYDE molecular structure lightbox
CAS RN: 27682-64-0

5-CHLORO-2-ETHOXYBENZALDEHYDE

  • Product code: SSC-127867
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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: 5g
  • 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 27682-64-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ＞97% 0 Out of Stock Shanghai Inquiry

27682-64-0 / 5-chloro-2-ethoxybenzaldehyde

Standard CAS: 27682-64-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
27682-64-0
Multi CAS
No
Molecular Formula
C9H9ClO2
Molecular Weight
184.620000
Exact Mass
184.029107
SMILES
CCOC1=C(C=C(C=C1)Cl)C=O
InChI
InChI=1S/C9H9ClO2/c1-2-12-9-4-3-8(10)5-7(9)6-11/h3-6H,2H2,1H3
InChIKey
JVUJRLHWDLJULI-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
3
H-bond acceptors
2
Molar refractivity
48.01
TPSA
26.3

LogP / Solubility

WLOGP
2.55
MLOGP
2.24
XLogP3
2.3
Consensus LogP
2.36
Log S (ESOL)
-2.76
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.92
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.34
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)
-2.03

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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