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CAS 213382-41-3 Benzaldehyde, 3-broMo-6-chloro-2-nitro- molecular structure lightbox
CAS RN: 213382-41-3

Benzaldehyde, 3-broMo-6-chloro-2-nitro-

  • Product code: SSC-101861
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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: 0.1g, 0.25g, 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 213382-41-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g ≥95% 0 Out of Stock Beijing Inquiry
0.25g ≥95% 0 Out of Stock Shenzhen Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

213382-41-3 / 3-bromo-6-chloro-2-nitrobenzaldehyde

Standard CAS: 213382-41-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
213382-41-3
Multi CAS
No
Molecular Formula
C7H3BrClNO3
Molecular Weight
264.460000
Exact Mass
262.898480
SMILES
C1=CC(=C(C(=C1Cl)C=O)[N+](=O)[O-])Br
InChI
InChI=1S/C7H3BrClNO3/c8-5-1-2-6(9)4(3-11)7(5)10(12)13/h1-3H
InChIKey
DAIPEYBMEYSWHX-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Rotatable bonds
2
H-bond acceptors
3
Molar refractivity
51.19
TPSA
60.21

LogP / Solubility

WLOGP
2.82
MLOGP
2.49
XLogP3
2.5
Consensus LogP
2.6
Log S (ESOL)
-3.47
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.77
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.96
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)
-2.33

Drug-likeness / Medicinal Chemistry

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

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