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CAS 110837-53-1 2-(2-chloroethoxy)-5-nitrobenzaldehyde molecular structure lightbox
CAS RN: 110837-53-1

2-(2-chloroethoxy)-5-nitrobenzaldehyde

  • Product code: SSC-011782
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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: ≥95%
  • 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 110837-53-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

110837-53-1 / 2-(2-chloroethoxy)-5-nitrobenzaldehyde

2-(2-chloroethoxy)-5-nitrobenzaldehyde | RefChem:453619 | 811-294-2

Standard CAS: 110837-53-1 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
110837-53-1
Multi CAS
No
Molecular Formula
C9H8ClNO4
Molecular Weight
229.620000
Exact Mass
229.014185
SMILES
C1=CC(=C(C=C1[N+](=O)[O-])C=O)OCCCl
InChI
InChI=1S/C9H8ClNO4/c10-3-4-15-9-2-1-8(11(13)14)5-7(9)6-12/h1-2,5-6H,3-4H2
InChIKey
JXNLLPVALFMECS-UHFFFAOYSA-N
Synonyms
2-(2-chloroethoxy)-5-nitrobenzaldehyde RefChem:453619 811-294-2 MFCD21606627 SCHEMBL824063

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
5
H-bond acceptors
4
Molar refractivity
54.7
TPSA
69.44

LogP / Solubility

WLOGP
2.02
MLOGP
1.79
XLogP3
1.8
Consensus LogP
1.87
Log S (ESOL)
-2.51
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.9
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.43
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)
-2.68

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

Safety & Transport

Pictogram(s)
Environmental Hazard
Signal
Warning
GHS Hazard Statements
H411 (100%): Toxic to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard]
Precautionary Statement Codes
P273, P391, and P501

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