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CAS 101682-68-2 3-BROMO-4-NITROBENZALDEHYDE molecular structure lightbox
CAS RN: 101682-68-2

3-BROMO-4-NITROBENZALDEHYDE

Product Availability

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250719 250mg / 1g / 5g / 10g / 25g Out of stock 8-10 business days Inquiry
  • Product code: SSC-002586
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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, 5g, 10g, 25g
  • 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 101682-68-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry
5g ≥95% 0 Out of Stock Hong Kong Inquiry
10g ≥95% 0 Out of Stock Hong Kong Inquiry
25g ≥95% 0 Out of Stock Hong Kong Inquiry

101682-68-2 / 3-bromo-4-nitrobenzaldehyde

3-bromo-4-nitrobenzaldehyde | Benzaldehyde, 3-bromo-4-nitro- | MFCD00968939

Standard CAS: 101682-68-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
101682-68-2
Multi CAS
No
Molecular Formula
C7H4BrNO3
Molecular Weight
230.020000
Exact Mass
228.937460
SMILES
C1=CC(=C(C=C1C=O)Br)[N+](=O)[O-]
InChI
InChI=1S/C7H4BrNO3/c8-6-3-5(4-10)1-2-7(6)9(11)12/h1-4H
InChIKey
ZVNHPTMSLSAAET-UHFFFAOYSA-N
Synonyms
3-bromo-4-nitrobenzaldehyde Benzaldehyde, 3-bromo-4-nitro- MFCD00968939 3-bromo-4-nitro-benzaldehyde SCHEMBL99723

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
6
Rotatable bonds
2
H-bond acceptors
3
Molar refractivity
46.18
TPSA
60.21

LogP / Solubility

WLOGP
2.17
MLOGP
1.91
XLogP3
2
Consensus LogP
2.03
Log S (ESOL)
-2.87
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.01
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.2
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)
-2.58

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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