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CAS 42872-74-2 3-Bromo-4-methylbenzonitrile molecular structure lightbox
CAS RN: 42872-74-2

3-Bromo-4-methylbenzonitrile

Product Availability

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3 package records3 with current stock1 grade group
Batch No.PackageAvailabilityInquiry
Batchno.20260310 100g In stock Inquiry
Batchno.20260508 25g In stock Inquiry
Batchno.20250426 5g In stock Inquiry
  • Product code: SSC-151157
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Verified Factory Data

Supply Overview & Packaging Options

Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.

  • Pack sizes on record: 1g, 5g, 10g, 25g, 100g
  • Available purity: >97%
  • Inventory rows with stock: 2
  • Bulk packaging: confirmed by inquiry
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Available Pack Sizes & Stock

Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 42872-74-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g >97% 5 In Stock Hong Kong Inquiry
5g >97% 3 In Stock Beijing Inquiry
10g >97% 0 Out of Stock Hong Kong Inquiry
25g >97% 0 Out of Stock Shanghai Inquiry
100g >97% 0 Out of Stock Shenzhen Inquiry

42872-74-2 / 3-bromo-4-methylbenzonitrile

Standard CAS: 42872-74-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
42872-74-2
Multi CAS
No
Molecular Formula
BC8H6Rn
Molecular Weight
196.040000
Exact Mass
194.968360
InChI
InChI=1S/C8H6BrN/c1-6-2-3-7(5-10)4-8(6)9/h2-4H,1H3
InChIKey
VXUMRYMTYKDWMO-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
10
Aromatic heavy atom count
6
Fraction Csp3
0.12
H-bond acceptors
1
Molar refractivity
43.59
TPSA
23.79

LogP / Solubility

WLOGP
2.63
MLOGP
2.31
XLogP3
2.7
Consensus LogP
2.55
Log S (ESOL)
-3.16
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.07
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.12
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)
-2.05

Drug-likeness / Medicinal Chemistry

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

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