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CAS 140860-51-1 2-Bromo-4-methoxybenzonitrile molecular structure lightbox
CAS RN: 140860-51-1

2-Bromo-4-methoxybenzonitrile

Product Availability

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250615 1g / 5g / 25g Confirm by inquiry Shanghai Inquiry
  • Product code: SSC-051414
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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: 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 140860-51-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
25g ≥95% 0 Out of Stock Shenzhen Inquiry

140860-51-1 / 2-bromo-4-methoxybenzonitrile

Standard CAS: 140860-51-1 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
140860-51-1
Multi CAS
No
Molecular Formula
C8H6BrNO
Molecular Weight
212.040000
Exact Mass
210.963280
SMILES
COC1=CC(=C(C=C1)C#N)Br
InChI
InChI=1S/C8H6BrNO/c1-11-7-3-2-6(5-10)8(9)4-7/h2-4H,1H3
InChIKey
IZFNZTNQBIHNCD-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
11
Aromatic heavy atom count
6
Fraction Csp3
0.12
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
45.41
TPSA
33.02

LogP / Solubility

WLOGP
2.33
MLOGP
2.05
XLogP3
2.3
Consensus LogP
2.23
Log S (ESOL)
-2.96
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.98
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.09
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)
-2.36

Drug-likeness / Medicinal Chemistry

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

Safety & Transport

GHS Hazard Statements
Not Classified Reported as not meeting GHS hazard criteria by 1 of 1 companies. For more detailed information, please visit ECHA C&L website.

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